[(E)-1-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]ethylideneamino]urea

C16H16ClN5OS — CID 177464678

IUPAC[(E)-1-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]ethylideneamino]urea
SMILESC/C(=N\NC(N)=O)c1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H16ClN5OS/c1-10(21-22-15(18)23)11-2-6-13(7-3-11)19-16(24)20-14-8-4-12(17)5-9-14/h2-9H,1H3,(H3,18,22,23)(H2,19,20,24)/b21-10+
InChIKeyKNZUYTJEKHBQEO-UFFVCSGVSA-N
MW361.86 g/mol
LogP3.54
Rot. Bonds4

About [(E)-1-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]ethylideneamino]urea

[(E)-1-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]ethylideneamino]urea (PubChem CID 177464678) has the molecular formula C16H16ClN5OS and a molecular weight of 361.86 g/mol. Its IUPAC name is [(E)-1-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]ethylideneamino]urea.

Molecular Properties

Compound Name[(E)-1-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]ethylideneamino]urea
PubChem CID177464678
Molecular FormulaC16H16ClN5OS
Molecular Weight361.86 g/mol
Exact Mass361.08
IUPAC Name[(E)-1-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]ethylideneamino]urea
SMILESC/C(=N\NC(N)=O)c1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H16ClN5OS/c1-10(21-22-15(18)23)11-2-6-13(7-3-11)19-16(24)20-14-8-4-12(17)5-9-14/h2-9H,1H3,(H3,18,22,23)(H2,19,20,24)/b21-10+
InChIKeyKNZUYTJEKHBQEO-UFFVCSGVSA-N
XLogP3.54
TPSA91.54 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.86
LogP ≤ 53.54
H-Bond Donors ≤ 54
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

1-[(Z)-1-(4-chlorophenyl)ethylideneamino]-3-(4-propan-2-ylphenyl)thiourea
CID 7965673
N-[1-(4-chlorophenyl)ethylideneamino]acetamide
CID 4161102
(3E)-3-(carbamoylhydrazinylidene)-N-(4-chlorophenyl)butanamide
CID 6091907
N-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-4-hydroxybenzamide
CID 4051552
4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]benzoic acid
CID 155250087
1-N,4-N-bis[(E)-1-(4-chlorophenyl)ethylideneamino]benzene-1,4-dicarboxamide
CID 5338733
N-(4-chlorophenyl)-N'-[(E)-1-(4-methoxyphenyl)ethylideneamino]oxamide
CID 19661028
N-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-4-phenylbenzamide
CID 4099820
[(E)-1-(3,4-dichlorophenyl)ethylideneamino]urea
CID 5495611
1-(4-chlorophenyl)-3-[4-[(Z)-N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]urea
CID 123405772
[4-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
CID 19659120
[1-(4-tert-butylphenyl)ethylideneamino]urea
CID 5041387

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]ethylideneamino]urea?
The IUPAC name of [(E)-1-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]ethylideneamino]urea (CID 177464678) is [(E)-1-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]ethylideneamino]urea.
What is the SMILES notation for [(E)-1-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]ethylideneamino]urea?
The canonical SMILES for [(E)-1-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]ethylideneamino]urea is C/C(=N\NC(N)=O)c1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of [(E)-1-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]ethylideneamino]urea?
The InChIKey is KNZUYTJEKHBQEO-UFFVCSGVSA-N. The full InChI is InChI=1S/C16H16ClN5OS/c1-10(21-22-15(18)23)11-2-6-13(7-3-11)19-16(24)20-14-8-4-12(17)5-9-14/h2-9H,1H3,(H3,18,22,23)(H2,19,20,24)/b21-10+.
What are the key properties of [(E)-1-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]ethylideneamino]urea?
[(E)-1-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]ethylideneamino]urea has a molecular weight of 361.86 g/mol, XLogP of 3.54, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]ethylideneamino]urea is sourced from PubChem (CID 177464678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).