4-(butylamino)-3-chlorobenzenecarbothioamide

C11H15ClN2S — CID 63088934

IUPAC4-(butylamino)-3-chlorobenzenecarbothioamide
SMILESCCCCNc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C11H15ClN2S/c1-2-3-6-14-10-5-4-8(11(13)15)7-9(10)12/h4-5,7,14H,2-3,6H2,1H3,(H2,13,15)
InChIKeyUKFZVUHHCVDGDJ-UHFFFAOYSA-N
MW242.78 g/mol
LogP3.19
Rot. Bonds5

About 4-(butylamino)-3-chlorobenzenecarbothioamide

4-(butylamino)-3-chlorobenzenecarbothioamide (PubChem CID 63088934) has the molecular formula C11H15ClN2S and a molecular weight of 242.78 g/mol. Its IUPAC name is 4-(butylamino)-3-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(butylamino)-3-chlorobenzenecarbothioamide
PubChem CID63088934
Molecular FormulaC11H15ClN2S
Molecular Weight242.78 g/mol
Exact Mass242.06
IUPAC Name4-(butylamino)-3-chlorobenzenecarbothioamide
SMILESCCCCNc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C11H15ClN2S/c1-2-3-6-14-10-5-4-8(11(13)15)7-9(10)12/h4-5,7,14H,2-3,6H2,1H3,(H2,13,15)
InChIKeyUKFZVUHHCVDGDJ-UHFFFAOYSA-N
XLogP3.19
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.78
LogP ≤ 53.19
H-Bond Donors ≤ 52
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-(2-butoxyethylamino)-3-chlorobenzenecarbothioamide
CID 55182191
1-butyl-3-(4-carbamothioyl-2-chlorophenyl)urea
CID 107808646
3-chloro-4-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 63087278
3-fluoro-4-(pentylamino)benzenecarbothioamide
CID 43657742
1-N-butyl-2-chlorobenzene-1,4-diamine
CID 20565180
3-chloro-4-[(1-propylcyclopropyl)methylamino]benzenecarbothioamide
CID 114100294
methyl 2-(4-carbamothioyl-2-chloroanilino)acetate
CID 63087948
3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide
CID 106261370
N-butyl-2-chloro-4-iodoaniline
CID 43733829
3-chloro-4-[(4-fluorophenyl)methylamino]benzenecarbothioamide
CID 63088439
3-chloro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide
CID 63089105
3-chloro-4-[2-(triazol-1-yl)ethylamino]benzenecarbothioamide
CID 113412853

Frequently Asked Questions

What is the IUPAC name of 4-(butylamino)-3-chlorobenzenecarbothioamide?
The IUPAC name of 4-(butylamino)-3-chlorobenzenecarbothioamide (CID 63088934) is 4-(butylamino)-3-chlorobenzenecarbothioamide.
What is the SMILES notation for 4-(butylamino)-3-chlorobenzenecarbothioamide?
The canonical SMILES for 4-(butylamino)-3-chlorobenzenecarbothioamide is CCCCNc1ccc(C(N)=S)cc1Cl.
What is the InChIKey of 4-(butylamino)-3-chlorobenzenecarbothioamide?
The InChIKey is UKFZVUHHCVDGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2S/c1-2-3-6-14-10-5-4-8(11(13)15)7-9(10)12/h4-5,7,14H,2-3,6H2,1H3,(H2,13,15).
What are the key properties of 4-(butylamino)-3-chlorobenzenecarbothioamide?
4-(butylamino)-3-chlorobenzenecarbothioamide has a molecular weight of 242.78 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylamino)-3-chlorobenzenecarbothioamide is sourced from PubChem (CID 63088934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).