[(E)-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylideneamino]thiourea

C13H21N3O5S — CID 10496721

IUPAC[(E)-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylideneamino]thiourea
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](/C=N/NC(N)=S)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C13H21N3O5S/c1-12(2)18-7-6(5-15-16-11(14)22)17-10-9(8(7)19-12)20-13(3,4)21-10/h5-10H,1-4H3,(H3,14,16,22)/b15-5+/t6-,7+,8+,9-,10-/m1/s1
InChIKeyWHSKTYRNNNZSSY-CNIFOSDLSA-N
MW331.39 g/mol
LogP0.20
Rot. Bonds2

About [(E)-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylideneamino]thiourea

[(E)-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylideneamino]thiourea (PubChem CID 10496721) has the molecular formula C13H21N3O5S and a molecular weight of 331.39 g/mol. Its IUPAC name is [(E)-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylideneamino]thiourea
PubChem CID10496721
Molecular FormulaC13H21N3O5S
Molecular Weight331.39 g/mol
Exact Mass331.12
IUPAC Name[(E)-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylideneamino]thiourea
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](/C=N/NC(N)=S)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C13H21N3O5S/c1-12(2)18-7-6(5-15-16-11(14)22)17-10-9(8(7)19-12)20-13(3,4)21-10/h5-10H,1-4H3,(H3,14,16,22)/b15-5+/t6-,7+,8+,9-,10-/m1/s1
InChIKeyWHSKTYRNNNZSSY-CNIFOSDLSA-N
XLogP0.20
TPSA96.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylideneamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-4-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-3-en-2-one
CID 11208737
(E)-4-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]but-3-en-2-one
CID 11300978
(1S,2R,6R,8R,9S)-8-[(1E)-buta-1,3-dienyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 132564276
(1S,2R,6R,8R,9S)-8-[(E)-2-methoxyethenyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 11055259
(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-amine
CID 134275052
(2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid
CID 51062769
[(1R,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 7057909
[(1R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 67476439
[(1R,2S,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 97399157
[(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 7057262
[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 70795288
[(1S,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methanol
CID 70793572

Frequently Asked Questions

What is the IUPAC name of [(E)-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylideneamino]thiourea?
The IUPAC name of [(E)-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylideneamino]thiourea (CID 10496721) is [(E)-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylideneamino]thiourea is CC1(C)O[C@H]2[C@@H](O1)[C@@H](/C=N/NC(N)=S)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of [(E)-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylideneamino]thiourea?
The InChIKey is WHSKTYRNNNZSSY-CNIFOSDLSA-N. The full InChI is InChI=1S/C13H21N3O5S/c1-12(2)18-7-6(5-15-16-11(14)22)17-10-9(8(7)19-12)20-13(3,4)21-10/h5-10H,1-4H3,(H3,14,16,22)/b15-5+/t6-,7+,8+,9-,10-/m1/s1.
What are the key properties of [(E)-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylideneamino]thiourea?
[(E)-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylideneamino]thiourea has a molecular weight of 331.39 g/mol, XLogP of 0.20, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methylideneamino]thiourea is sourced from PubChem (CID 10496721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).