1-[(4-chlorophenyl)methylcarbamothioyl]-1-propan-2-ylurea

C12H16ClN3OS — CID 88558790

IUPAC1-[(4-chlorophenyl)methylcarbamothioyl]-1-propan-2-ylurea
SMILESCC(C)N(C(N)=O)C(=S)NCc1ccc(Cl)cc1
InChIInChI=1S/C12H16ClN3OS/c1-8(2)16(11(14)17)12(18)15-7-9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3,(H2,14,17)(H,15,18)
InChIKeyXFXSLSSELPQRJQ-UHFFFAOYSA-N
MW285.80 g/mol
LogP2.50
Rot. Bonds3

About 1-[(4-chlorophenyl)methylcarbamothioyl]-1-propan-2-ylurea

1-[(4-chlorophenyl)methylcarbamothioyl]-1-propan-2-ylurea (PubChem CID 88558790) has the molecular formula C12H16ClN3OS and a molecular weight of 285.80 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methylcarbamothioyl]-1-propan-2-ylurea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methylcarbamothioyl]-1-propan-2-ylurea
PubChem CID88558790
Molecular FormulaC12H16ClN3OS
Molecular Weight285.80 g/mol
Exact Mass285.07
IUPAC Name1-[(4-chlorophenyl)methylcarbamothioyl]-1-propan-2-ylurea
SMILESCC(C)N(C(N)=O)C(=S)NCc1ccc(Cl)cc1
InChIInChI=1S/C12H16ClN3OS/c1-8(2)16(11(14)17)12(18)15-7-9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3,(H2,14,17)(H,15,18)
InChIKeyXFXSLSSELPQRJQ-UHFFFAOYSA-N
XLogP2.50
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-carbamothioylphenyl)methyl]-2-(4-chlorophenyl)acetamide
CID 62309826
N'-(2-amino-2-sulfanylideneethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 43316414
3-[acetyl(propan-2-yl)amino]-N-[(4-chlorophenyl)methyl]propanamide
CID 113115145
N,N'-bis[(4-chlorophenyl)methyl]ethanedithioamide
CID 3033254
1-[(4-chlorophenyl)methyl]-3-(2-methylpropyl)thiourea
CID 19649361
1-[(4-chlorophenyl)methylamino]-1-ethylthiourea
CID 130364532
N-[(4-chlorophenyl)methyl]-2-[2-hydroxyethyl(propan-2-yl)amino]acetamide
CID 60692542
3-[(4-chlorophenyl)methylcarbamoyl-ethylamino]butanoic acid
CID 62826590
2-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]acetamide
CID 100610001
(2R)-2-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]amino]propanoic acid
CID 83193742
1-amino-3-[(4-chlorophenyl)methyl]urea
CID 43163863
(2S)-2-[[4-(4-chlorophenyl)phenyl]methylamino]propanamide
CID 121266437

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methylcarbamothioyl]-1-propan-2-ylurea?
The IUPAC name of 1-[(4-chlorophenyl)methylcarbamothioyl]-1-propan-2-ylurea (CID 88558790) is 1-[(4-chlorophenyl)methylcarbamothioyl]-1-propan-2-ylurea.
What is the SMILES notation for 1-[(4-chlorophenyl)methylcarbamothioyl]-1-propan-2-ylurea?
The canonical SMILES for 1-[(4-chlorophenyl)methylcarbamothioyl]-1-propan-2-ylurea is CC(C)N(C(N)=O)C(=S)NCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methylcarbamothioyl]-1-propan-2-ylurea?
The InChIKey is XFXSLSSELPQRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3OS/c1-8(2)16(11(14)17)12(18)15-7-9-3-5-10(13)6-4-9/h3-6,8H,7H2,1-2H3,(H2,14,17)(H,15,18).
What are the key properties of 1-[(4-chlorophenyl)methylcarbamothioyl]-1-propan-2-ylurea?
1-[(4-chlorophenyl)methylcarbamothioyl]-1-propan-2-ylurea has a molecular weight of 285.80 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methylcarbamothioyl]-1-propan-2-ylurea is sourced from PubChem (CID 88558790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).