[(E)-[1-(4-methylanilino)-1-sulfanylidenepropan-2-ylidene]amino]urea

C11H14N4OS — CID 95240430

IUPAC[(E)-[1-(4-methylanilino)-1-sulfanylidenepropan-2-ylidene]amino]urea
SMILESC/C(=N\NC(N)=O)C(=S)Nc1ccc(C)cc1
InChIInChI=1S/C11H14N4OS/c1-7-3-5-9(6-4-7)13-10(17)8(2)14-15-11(12)16/h3-6H,1-2H3,(H,13,17)(H3,12,15,16)/b14-8+
InChIKeyCNOGGSGPIUFMAQ-RIYZIHGNSA-N
MW250.33 g/mol
LogP1.78
Rot. Bonds3

About [(E)-[1-(4-methylanilino)-1-sulfanylidenepropan-2-ylidene]amino]urea

[(E)-[1-(4-methylanilino)-1-sulfanylidenepropan-2-ylidene]amino]urea (PubChem CID 95240430) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is [(E)-[1-(4-methylanilino)-1-sulfanylidenepropan-2-ylidene]amino]urea.

Molecular Properties

Compound Name[(E)-[1-(4-methylanilino)-1-sulfanylidenepropan-2-ylidene]amino]urea
PubChem CID95240430
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name[(E)-[1-(4-methylanilino)-1-sulfanylidenepropan-2-ylidene]amino]urea
SMILESC/C(=N\NC(N)=O)C(=S)Nc1ccc(C)cc1
InChIInChI=1S/C11H14N4OS/c1-7-3-5-9(6-4-7)13-10(17)8(2)14-15-11(12)16/h3-6H,1-2H3,(H,13,17)(H3,12,15,16)/b14-8+
InChIKeyCNOGGSGPIUFMAQ-RIYZIHGNSA-N
XLogP1.78
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

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CID 50742046
[(Z)-[(1Z)-1-(carbamoylhydrazinylidene)-1-(4-methylphenyl)propan-2-ylidene]amino]urea
CID 135052018
methanamine;N-(4-methylphenyl)acetamide
CID 142152295
N-(4-methylphenyl)acetamide
CID 7684
1-(4-methylphenyl)-3-(propan-2-ylideneamino)thiourea
CID 904468
(2E)-2-[(4-methylphenyl)hydrazinylidene]-3-oxo-N-phenylbutanethioamide
CID 5397931
[(E)-1-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]ethylideneamino]urea
CID 177464678
(2E)-2-(carbamothioylhydrazinylidene)-N-(4-iodophenyl)propanamide
CID 95240425
[(E)-[2-(4-fluoroanilino)-1-phenyl-2-sulfanylideneethylidene]amino]urea
CID 95240440
4-carbamothioyl-N-(4-methylphenyl)benzamide
CID 24707290
[1-(4-methylphenyl)sulfanylpropan-2-ylideneamino]urea
CID 71406398
(3E)-3-(carbamoylhydrazinylidene)-N-(4-chlorophenyl)butanamide
CID 6091907

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-(4-methylanilino)-1-sulfanylidenepropan-2-ylidene]amino]urea?
The IUPAC name of [(E)-[1-(4-methylanilino)-1-sulfanylidenepropan-2-ylidene]amino]urea (CID 95240430) is [(E)-[1-(4-methylanilino)-1-sulfanylidenepropan-2-ylidene]amino]urea.
What is the SMILES notation for [(E)-[1-(4-methylanilino)-1-sulfanylidenepropan-2-ylidene]amino]urea?
The canonical SMILES for [(E)-[1-(4-methylanilino)-1-sulfanylidenepropan-2-ylidene]amino]urea is C/C(=N\NC(N)=O)C(=S)Nc1ccc(C)cc1.
What is the InChIKey of [(E)-[1-(4-methylanilino)-1-sulfanylidenepropan-2-ylidene]amino]urea?
The InChIKey is CNOGGSGPIUFMAQ-RIYZIHGNSA-N. The full InChI is InChI=1S/C11H14N4OS/c1-7-3-5-9(6-4-7)13-10(17)8(2)14-15-11(12)16/h3-6H,1-2H3,(H,13,17)(H3,12,15,16)/b14-8+.
What are the key properties of [(E)-[1-(4-methylanilino)-1-sulfanylidenepropan-2-ylidene]amino]urea?
[(E)-[1-(4-methylanilino)-1-sulfanylidenepropan-2-ylidene]amino]urea has a molecular weight of 250.33 g/mol, XLogP of 1.78, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-(4-methylanilino)-1-sulfanylidenepropan-2-ylidene]amino]urea is sourced from PubChem (CID 95240430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).