1-methylsulfanyl-3-[(Z)-[(1Z)-1-(methylsulfanylcarbamoylhydrazinylidene)-1-phenylpropan-2-ylidene]amino]urea

C13H18N6O2S2 — CID 20836516

IUPAC1-methylsulfanyl-3-[(Z)-[(1Z)-1-(methylsulfanylcarbamoylhydrazinylidene)-1-phenylpropan-2-ylidene]amino]urea
SMILESCSNC(=O)N/N=C(C)\C(=N/NC(=O)NSC)c1ccccc1
InChIInChI=1S/C13H18N6O2S2/c1-9(14-16-12(20)18-22-2)11(10-7-5-4-6-8-10)15-17-13(21)19-23-3/h4-8H,1-3H3,(H2,16,18,20)(H2,17,19,21)/b14-9-,15-11+
InChIKeyJYPXCZPLVKXGKK-GNESMGCMSA-N
MW354.46 g/mol
LogP1.92
Rot. Bonds6

About 1-methylsulfanyl-3-[(Z)-[(1Z)-1-(methylsulfanylcarbamoylhydrazinylidene)-1-phenylpropan-2-ylidene]amino]urea

1-methylsulfanyl-3-[(Z)-[(1Z)-1-(methylsulfanylcarbamoylhydrazinylidene)-1-phenylpropan-2-ylidene]amino]urea (PubChem CID 20836516) has the molecular formula C13H18N6O2S2 and a molecular weight of 354.46 g/mol. Its IUPAC name is 1-methylsulfanyl-3-[(Z)-[(1Z)-1-(methylsulfanylcarbamoylhydrazinylidene)-1-phenylpropan-2-ylidene]amino]urea.

Molecular Properties

Compound Name1-methylsulfanyl-3-[(Z)-[(1Z)-1-(methylsulfanylcarbamoylhydrazinylidene)-1-phenylpropan-2-ylidene]amino]urea
PubChem CID20836516
Molecular FormulaC13H18N6O2S2
Molecular Weight354.46 g/mol
Exact Mass354.09
IUPAC Name1-methylsulfanyl-3-[(Z)-[(1Z)-1-(methylsulfanylcarbamoylhydrazinylidene)-1-phenylpropan-2-ylidene]amino]urea
SMILESCSNC(=O)N/N=C(C)\C(=N/NC(=O)NSC)c1ccccc1
InChIInChI=1S/C13H18N6O2S2/c1-9(14-16-12(20)18-22-2)11(10-7-5-4-6-8-10)15-17-13(21)19-23-3/h4-8H,1-3H3,(H2,16,18,20)(H2,17,19,21)/b14-9-,15-11+
InChIKeyJYPXCZPLVKXGKK-GNESMGCMSA-N
XLogP1.92
TPSA106.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-(1-oxo-1-phenylpropan-2-ylidene)amino]acetamide
CID 130341387
N-[(1-oxo-1-phenylpropan-2-ylidene)amino]acetamide
CID 152519841
(2E)-2-(acetylhydrazinylidene)-2-phenylacetate
CID 25141038
methyl N-[(Z)-(2-oxo-1-phenylpropylidene)amino]carbamate
CID 6309358
[(Z)-[(1Z)-1-(carbamoylhydrazinylidene)-1-(4-methylphenyl)propan-2-ylidene]amino]urea
CID 135052018
[(Z)-[(1Z)-1-(4-bromophenyl)-1-(carbamoylhydrazinylidene)propan-2-ylidene]amino]urea
CID 135052102
ethyl 2-(acetylhydrazinylidene)-2-phenylacetate
CID 90720670
1-phenyl-3-[(Z)-1-phenylethylideneamino]urea
CID 5407235
ethyl N-[(1-oxo-1-phenylpropan-2-ylidene)amino]carbamate
CID 5085967
N-[(E)-[(3E)-3-(benzoylhydrazinylidene)butan-2-ylidene]amino]-4-chlorobenzamide
CID 11068273
4-methyl-N-[[1-[(4-methylphenyl)sulfonylhydrazinylidene]-1-phenylpropan-2-ylidene]amino]benzenesulfonamide
CID 6817467
CID 177403611
CID 177403611

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-3-[(Z)-[(1Z)-1-(methylsulfanylcarbamoylhydrazinylidene)-1-phenylpropan-2-ylidene]amino]urea?
The IUPAC name of 1-methylsulfanyl-3-[(Z)-[(1Z)-1-(methylsulfanylcarbamoylhydrazinylidene)-1-phenylpropan-2-ylidene]amino]urea (CID 20836516) is 1-methylsulfanyl-3-[(Z)-[(1Z)-1-(methylsulfanylcarbamoylhydrazinylidene)-1-phenylpropan-2-ylidene]amino]urea.
What is the SMILES notation for 1-methylsulfanyl-3-[(Z)-[(1Z)-1-(methylsulfanylcarbamoylhydrazinylidene)-1-phenylpropan-2-ylidene]amino]urea?
The canonical SMILES for 1-methylsulfanyl-3-[(Z)-[(1Z)-1-(methylsulfanylcarbamoylhydrazinylidene)-1-phenylpropan-2-ylidene]amino]urea is CSNC(=O)N/N=C(C)\C(=N/NC(=O)NSC)c1ccccc1.
What is the InChIKey of 1-methylsulfanyl-3-[(Z)-[(1Z)-1-(methylsulfanylcarbamoylhydrazinylidene)-1-phenylpropan-2-ylidene]amino]urea?
The InChIKey is JYPXCZPLVKXGKK-GNESMGCMSA-N. The full InChI is InChI=1S/C13H18N6O2S2/c1-9(14-16-12(20)18-22-2)11(10-7-5-4-6-8-10)15-17-13(21)19-23-3/h4-8H,1-3H3,(H2,16,18,20)(H2,17,19,21)/b14-9-,15-11+.
What are the key properties of 1-methylsulfanyl-3-[(Z)-[(1Z)-1-(methylsulfanylcarbamoylhydrazinylidene)-1-phenylpropan-2-ylidene]amino]urea?
1-methylsulfanyl-3-[(Z)-[(1Z)-1-(methylsulfanylcarbamoylhydrazinylidene)-1-phenylpropan-2-ylidene]amino]urea has a molecular weight of 354.46 g/mol, XLogP of 1.92, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-3-[(Z)-[(1Z)-1-(methylsulfanylcarbamoylhydrazinylidene)-1-phenylpropan-2-ylidene]amino]urea is sourced from PubChem (CID 20836516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).