1-butyl-3-(4-carbamothioyl-2-chlorophenyl)urea

C12H16ClN3OS — CID 107808646

IUPAC1-butyl-3-(4-carbamothioyl-2-chlorophenyl)urea
SMILESCCCCNC(=O)Nc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C12H16ClN3OS/c1-2-3-6-15-12(17)16-10-5-4-8(11(14)18)7-9(10)13/h4-5,7H,2-3,6H2,1H3,(H2,14,18)(H2,15,16,17)
InChIKeyBJLUVLSITSLLJB-UHFFFAOYSA-N
MW285.80 g/mol
LogP2.90
Rot. Bonds5

About 1-butyl-3-(4-carbamothioyl-2-chlorophenyl)urea

1-butyl-3-(4-carbamothioyl-2-chlorophenyl)urea (PubChem CID 107808646) has the molecular formula C12H16ClN3OS and a molecular weight of 285.80 g/mol. Its IUPAC name is 1-butyl-3-(4-carbamothioyl-2-chlorophenyl)urea.

Molecular Properties

Compound Name1-butyl-3-(4-carbamothioyl-2-chlorophenyl)urea
PubChem CID107808646
Molecular FormulaC12H16ClN3OS
Molecular Weight285.80 g/mol
Exact Mass285.07
IUPAC Name1-butyl-3-(4-carbamothioyl-2-chlorophenyl)urea
SMILESCCCCNC(=O)Nc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C12H16ClN3OS/c1-2-3-6-15-12(17)16-10-5-4-8(11(14)18)7-9(10)13/h4-5,7H,2-3,6H2,1H3,(H2,14,18)(H2,15,16,17)
InChIKeyBJLUVLSITSLLJB-UHFFFAOYSA-N
XLogP2.90
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(butylamino)-3-chlorobenzenecarbothioamide
CID 63088934
(4-carbamothioyl-2-chlorophenyl)urea
CID 107808654
1-(4-carbamothioyl-2-methoxyphenyl)-3-propylurea
CID 104849466
N-(4-carbamothioyl-2-chlorophenyl)-4-ethylbenzamide
CID 107808338
3-(butylcarbamoylamino)-4-chloro-N-methylbenzamide
CID 47223827
4-(2-butoxyethylamino)-3-chlorobenzenecarbothioamide
CID 55182191
1-(4-amino-2-methylphenyl)-3-butylurea
CID 28785624
4-chloro-3-(pentylcarbamoylamino)benzoic acid
CID 61181680
1-N-butyl-4-N-(2,4-dichlorophenyl)benzene-1,4-dicarboxamide
CID 109043816
N-(4-carbamothioyl-2-chlorophenyl)-4-methylpentanamide
CID 114003499
N-(4-carbamothioyl-2-chlorophenyl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 107808560
1-butyl-3-[5-[(carbamoylamino)carbamoyl]-2-methylphenyl]urea
CID 166386334

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(4-carbamothioyl-2-chlorophenyl)urea?
The IUPAC name of 1-butyl-3-(4-carbamothioyl-2-chlorophenyl)urea (CID 107808646) is 1-butyl-3-(4-carbamothioyl-2-chlorophenyl)urea.
What is the SMILES notation for 1-butyl-3-(4-carbamothioyl-2-chlorophenyl)urea?
The canonical SMILES for 1-butyl-3-(4-carbamothioyl-2-chlorophenyl)urea is CCCCNC(=O)Nc1ccc(C(N)=S)cc1Cl.
What is the InChIKey of 1-butyl-3-(4-carbamothioyl-2-chlorophenyl)urea?
The InChIKey is BJLUVLSITSLLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3OS/c1-2-3-6-15-12(17)16-10-5-4-8(11(14)18)7-9(10)13/h4-5,7H,2-3,6H2,1H3,(H2,14,18)(H2,15,16,17).
What are the key properties of 1-butyl-3-(4-carbamothioyl-2-chlorophenyl)urea?
1-butyl-3-(4-carbamothioyl-2-chlorophenyl)urea has a molecular weight of 285.80 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(4-carbamothioyl-2-chlorophenyl)urea is sourced from PubChem (CID 107808646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).