1-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-3-(4-propylphenyl)thiourea

C18H20ClN3S — CID 154336441

IUPAC1-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-3-(4-propylphenyl)thiourea
SMILESCCCc1ccc(NC(=S)N/C(=N/C)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H20ClN3S/c1-3-4-13-5-11-16(12-6-13)21-18(23)22-17(20-2)14-7-9-15(19)10-8-14/h5-12H,3-4H2,1-2H3,(H2,20,21,22,23)
InChIKeyNMXPYZSYBXKRBS-UHFFFAOYSA-N
MW345.90 g/mol
LogP4.66
Rot. Bonds4

About 1-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-3-(4-propylphenyl)thiourea

1-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-3-(4-propylphenyl)thiourea (PubChem CID 154336441) has the molecular formula C18H20ClN3S and a molecular weight of 345.90 g/mol. Its IUPAC name is 1-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-3-(4-propylphenyl)thiourea.

Molecular Properties

Compound Name1-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-3-(4-propylphenyl)thiourea
PubChem CID154336441
Molecular FormulaC18H20ClN3S
Molecular Weight345.90 g/mol
Exact Mass345.11
IUPAC Name1-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-3-(4-propylphenyl)thiourea
SMILESCCCc1ccc(NC(=S)N/C(=N/C)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H20ClN3S/c1-3-4-13-5-11-16(12-6-13)21-18(23)22-17(20-2)14-7-9-15(19)10-8-14/h5-12H,3-4H2,1-2H3,(H2,20,21,22,23)
InChIKeyNMXPYZSYBXKRBS-UHFFFAOYSA-N
XLogP4.66
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.90
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-N-ethylbenzamide
CID 17234503
1-(4-butylphenyl)-3-[(4-chlorobenzoyl)amino]thiourea
CID 4873620
1-(N'-butylcarbamimidoyl)-3-(4-chlorophenyl)thiourea
CID 10826971
N'-(4-chlorobenzoyl)-4-propylbenzohydrazide
CID 765467
2-(4-chlorophenyl)-N-[(4-propoxyphenyl)carbamothioyl]acetamide
CID 4943277
4-[(4-chlorobenzoyl)carbamothioylamino]-N,N-diethylbenzamide
CID 17197077
N-[(4-chlorophenyl)carbamothioyl]octanamide
CID 4958861
N-[(4-chlorophenyl)carbamothioyl]heptanamide
CID 54789157
1-[N-(benzenesulfonyl)-C-phenylcarbonimidoyl]-3-(4-chlorophenyl)thiourea
CID 2303517
1-(4-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 3834758
4-[(4-chlorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
CID 100589417
N-[(4-butylphenyl)carbamothioyl]propanamide
CID 4281226

Frequently Asked Questions

What is the IUPAC name of 1-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-3-(4-propylphenyl)thiourea?
The IUPAC name of 1-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-3-(4-propylphenyl)thiourea (CID 154336441) is 1-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-3-(4-propylphenyl)thiourea.
What is the SMILES notation for 1-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-3-(4-propylphenyl)thiourea?
The canonical SMILES for 1-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-3-(4-propylphenyl)thiourea is CCCc1ccc(NC(=S)N/C(=N/C)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-3-(4-propylphenyl)thiourea?
The InChIKey is NMXPYZSYBXKRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3S/c1-3-4-13-5-11-16(12-6-13)21-18(23)22-17(20-2)14-7-9-15(19)10-8-14/h5-12H,3-4H2,1-2H3,(H2,20,21,22,23).
What are the key properties of 1-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-3-(4-propylphenyl)thiourea?
1-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-3-(4-propylphenyl)thiourea has a molecular weight of 345.90 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[C-(4-chlorophenyl)-N-methylcarbonimidoyl]-3-(4-propylphenyl)thiourea is sourced from PubChem (CID 154336441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).