[(E)-[(1S,2R,13R,14S,18S)-7-anilino-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ylidene]amino]thiourea

C27H33N5S2 — CID 164889593

IUPAC[(E)-[(1S,2R,13R,14S,18S)-7-anilino-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ylidene]amino]thiourea
SMILESC[C@]12CCc3nc(Nc4ccccc4)sc3C1=CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N/NC(N)=S)CC[C@@H]12
InChIInChI=1S/C27H33N5S2/c1-26-15-13-21-23(34-25(30-21)29-16-6-4-3-5-7-16)20(26)9-8-17-18-10-11-22(31-32-24(28)33)27(18,2)14-12-19(17)26/h3-7,9,17-19H,8,10-15H2,1-2H3,(H,29,30)(H3,28,32,33)/b31-22+/t17-,18-,19-,26+,27-/m0/s1
InChIKeyFDDHBXRBZHRLPV-NAKIHURPSA-N
MW491.73 g/mol
LogP6.26
Rot. Bonds3

About [(E)-[(1S,2R,13R,14S,18S)-7-anilino-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ylidene]amino]thiourea

[(E)-[(1S,2R,13R,14S,18S)-7-anilino-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ylidene]amino]thiourea (PubChem CID 164889593) has the molecular formula C27H33N5S2 and a molecular weight of 491.73 g/mol. Its IUPAC name is [(E)-[(1S,2R,13R,14S,18S)-7-anilino-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ylidene]amino]thiourea.

Molecular Properties

Compound Name[(E)-[(1S,2R,13R,14S,18S)-7-anilino-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ylidene]amino]thiourea
PubChem CID164889593
Molecular FormulaC27H33N5S2
Molecular Weight491.73 g/mol
Exact Mass491.22
IUPAC Name[(E)-[(1S,2R,13R,14S,18S)-7-anilino-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ylidene]amino]thiourea
SMILESC[C@]12CCc3nc(Nc4ccccc4)sc3C1=CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N/NC(N)=S)CC[C@@H]12
InChIInChI=1S/C27H33N5S2/c1-26-15-13-21-23(34-25(30-21)29-16-6-4-3-5-7-16)20(26)9-8-17-18-10-11-22(31-32-24(28)33)27(18,2)14-12-19(17)26/h3-7,9,17-19H,8,10-15H2,1-2H3,(H,29,30)(H3,28,32,33)/b31-22+/t17-,18-,19-,26+,27-/m0/s1
InChIKeyFDDHBXRBZHRLPV-NAKIHURPSA-N
XLogP6.26
TPSA75.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.73
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [(E)-[(1S,2R,13R,14S,18S)-7-anilino-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ylidene]amino]thiourea with MolForge

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Related Compounds

(1S,2R,13R,14S,18S)-7-(2-fluoroanilino)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-one
CID 162624222
(1S,2R,13R,14S,18S)-7-(4-fluoroanilino)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-one
CID 162470484
(5R,5aS,7R)-N-(4-fluorophenyl)-5,5a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine
CID 162624213
(1S,2R,13S,14S,17R,18R)-N-(2-fluorophenyl)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine
CID 162395197
(1S,2R,13S,14S,17R,18R)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-[2-(trifluoromethyl)phenyl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine
CID 162395880
(1S,2R,13S,14S,17R,18R)-N-(3,5-difluorophenyl)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine
CID 162396062
(1S,2R,13S,14S,17R,18R)-N-[3,5-bis(trifluoromethyl)phenyl]-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine
CID 163196718
(1S,2R,13S,14S,17R,18R)-N-(2,4-difluorophenyl)-2,18-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-7-amine
CID 163196739
(5R,5aS,7R)-5,5a-dimethyl-7-prop-1-en-2-yl-N-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine
CID 166593559
(5R,5aS,7R)-N-(2,5-difluorophenyl)-5,5a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydro-4H-benzo[g][1,3]benzothiazol-2-amine
CID 166593588
(2S)-2-[(1S,2R,13S,14S,17R,18S)-7-(4-fluoroanilino)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-yl]propan-1-ol
CID 176729689
(2S)-2-[(1S,2R,13S,14S,17R,18S)-7-(2,4-difluoroanilino)-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-yl]propan-1-ol
CID 177697933

Frequently Asked Questions

What is the IUPAC name of [(E)-[(1S,2R,13R,14S,18S)-7-anilino-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ylidene]amino]thiourea?
The IUPAC name of [(E)-[(1S,2R,13R,14S,18S)-7-anilino-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ylidene]amino]thiourea (CID 164889593) is [(E)-[(1S,2R,13R,14S,18S)-7-anilino-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ylidene]amino]thiourea.
What is the SMILES notation for [(E)-[(1S,2R,13R,14S,18S)-7-anilino-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ylidene]amino]thiourea?
The canonical SMILES for [(E)-[(1S,2R,13R,14S,18S)-7-anilino-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ylidene]amino]thiourea is C[C@]12CCc3nc(Nc4ccccc4)sc3C1=CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N/NC(N)=S)CC[C@@H]12.
What is the InChIKey of [(E)-[(1S,2R,13R,14S,18S)-7-anilino-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ylidene]amino]thiourea?
The InChIKey is FDDHBXRBZHRLPV-NAKIHURPSA-N. The full InChI is InChI=1S/C27H33N5S2/c1-26-15-13-21-23(34-25(30-21)29-16-6-4-3-5-7-16)20(26)9-8-17-18-10-11-22(31-32-24(28)33)27(18,2)14-12-19(17)26/h3-7,9,17-19H,8,10-15H2,1-2H3,(H,29,30)(H3,28,32,33)/b31-22+/t17-,18-,19-,26+,27-/m0/s1.
What are the key properties of [(E)-[(1S,2R,13R,14S,18S)-7-anilino-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ylidene]amino]thiourea?
[(E)-[(1S,2R,13R,14S,18S)-7-anilino-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ylidene]amino]thiourea has a molecular weight of 491.73 g/mol, XLogP of 6.26, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(1S,2R,13R,14S,18S)-7-anilino-2,18-dimethyl-8-thia-6-azapentacyclo[11.7.0.02,10.05,9.014,18]icosa-5(9),6,10-trien-17-ylidene]amino]thiourea is sourced from PubChem (CID 164889593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).