1-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)-1-(4-formylphenyl)-2-phenylethylidene]amino]-3-methylthiourea

C18H18N6OS2 — CID 142539195

IUPAC1-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)-1-(4-formylphenyl)-2-phenylethylidene]amino]-3-methylthiourea
SMILESCNC(=S)N/N=C(C(=N/NC(N)=S)/c1ccccc1)\c1ccc(C=O)cc1
InChIInChI=1S/C18H18N6OS2/c1-20-18(27)24-22-16(14-9-7-12(11-25)8-10-14)15(21-23-17(19)26)13-5-3-2-4-6-13/h2-11H,1H3,(H3,19,23,26)(H2,20,24,27)/b21-15+,22-16+
InChIKeyNLOKDKDCYUWCIV-YHARCJFQSA-N
MW398.52 g/mol
LogP1.53
Rot. Bonds6

About 1-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)-1-(4-formylphenyl)-2-phenylethylidene]amino]-3-methylthiourea

1-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)-1-(4-formylphenyl)-2-phenylethylidene]amino]-3-methylthiourea (PubChem CID 142539195) has the molecular formula C18H18N6OS2 and a molecular weight of 398.52 g/mol. Its IUPAC name is 1-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)-1-(4-formylphenyl)-2-phenylethylidene]amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)-1-(4-formylphenyl)-2-phenylethylidene]amino]-3-methylthiourea
PubChem CID142539195
Molecular FormulaC18H18N6OS2
Molecular Weight398.52 g/mol
Exact Mass398.10
IUPAC Name1-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)-1-(4-formylphenyl)-2-phenylethylidene]amino]-3-methylthiourea
SMILESCNC(=S)N/N=C(C(=N/NC(N)=S)/c1ccccc1)\c1ccc(C=O)cc1
InChIInChI=1S/C18H18N6OS2/c1-20-18(27)24-22-16(14-9-7-12(11-25)8-10-14)15(21-23-17(19)26)13-5-3-2-4-6-13/h2-11H,1H3,(H3,19,23,26)(H2,20,24,27)/b21-15+,22-16+
InChIKeyNLOKDKDCYUWCIV-YHARCJFQSA-N
XLogP1.53
TPSA103.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-[(1E)-1-(4-formylphenyl)-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-methylthiourea
CID 142539455
1-[(E)-(4-formylphenyl)methylideneamino]-3-methylthiourea
CID 139086841
N-[4-[N-(methylcarbamothioylamino)-C-[C-phenyl-N-(propanethioylamino)carbonimidoyl]carbonimidoyl]phenyl]acetamide
CID 158365258
(1-phenylethylideneamino)thiourea
CID 912962
[[[2-(4-bromophenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]methyl-triphenylphosphanium
CID 158385933
(2Z)-N-methyl-2-phenyl-2-(phenylcarbamothioylhydrazinylidene)acetamide
CID 89330128
[(E)-(4-formylphenyl)methylideneamino]thiourea
CID 139086855
[[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea
CID 78165247
[(Z)-[(Z)-4-(4-chlorophenyl)-3-phenylbut-3-en-2-ylidene]amino]thiourea
CID 6253079
2-[[[2-(4-aminophenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]ethoxymethyl-triphenylphosphanium
CID 159279407
1-[[1-(4-methoxyphenyl)-2-(methylcarbamothioylhydrazinylidene)-2-(4-methylphenyl)ethylidene]amino]-3-methylthiourea
CID 160820655
[(Z)-1-(4-phenylphenyl)ethylideneamino]thiourea
CID 5392292

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)-1-(4-formylphenyl)-2-phenylethylidene]amino]-3-methylthiourea?
The IUPAC name of 1-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)-1-(4-formylphenyl)-2-phenylethylidene]amino]-3-methylthiourea (CID 142539195) is 1-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)-1-(4-formylphenyl)-2-phenylethylidene]amino]-3-methylthiourea.
What is the SMILES notation for 1-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)-1-(4-formylphenyl)-2-phenylethylidene]amino]-3-methylthiourea?
The canonical SMILES for 1-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)-1-(4-formylphenyl)-2-phenylethylidene]amino]-3-methylthiourea is CNC(=S)N/N=C(C(=N/NC(N)=S)/c1ccccc1)\c1ccc(C=O)cc1.
What is the InChIKey of 1-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)-1-(4-formylphenyl)-2-phenylethylidene]amino]-3-methylthiourea?
The InChIKey is NLOKDKDCYUWCIV-YHARCJFQSA-N. The full InChI is InChI=1S/C18H18N6OS2/c1-20-18(27)24-22-16(14-9-7-12(11-25)8-10-14)15(21-23-17(19)26)13-5-3-2-4-6-13/h2-11H,1H3,(H3,19,23,26)(H2,20,24,27)/b21-15+,22-16+.
What are the key properties of 1-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)-1-(4-formylphenyl)-2-phenylethylidene]amino]-3-methylthiourea?
1-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)-1-(4-formylphenyl)-2-phenylethylidene]amino]-3-methylthiourea has a molecular weight of 398.52 g/mol, XLogP of 1.53, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)-1-(4-formylphenyl)-2-phenylethylidene]amino]-3-methylthiourea is sourced from PubChem (CID 142539195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).