N-(4-chlorophenyl)-N-propylimidazole-1-carbothioamide

C13H14ClN3S — CID 88795254

IUPACN-(4-chlorophenyl)-N-propylimidazole-1-carbothioamide
SMILESCCCN(C(=S)n1ccnc1)c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClN3S/c1-2-8-17(12-5-3-11(14)4-6-12)13(18)16-9-7-15-10-16/h3-7,9-10H,2,8H2,1H3
InChIKeyBJXUOVQDFQZJLV-UHFFFAOYSA-N
MW279.80 g/mol
LogP3.59
Rot. Bonds3

About N-(4-chlorophenyl)-N-propylimidazole-1-carbothioamide

N-(4-chlorophenyl)-N-propylimidazole-1-carbothioamide (PubChem CID 88795254) has the molecular formula C13H14ClN3S and a molecular weight of 279.80 g/mol. Its IUPAC name is N-(4-chlorophenyl)-N-propylimidazole-1-carbothioamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-N-propylimidazole-1-carbothioamide
PubChem CID88795254
Molecular FormulaC13H14ClN3S
Molecular Weight279.80 g/mol
Exact Mass279.06
IUPAC NameN-(4-chlorophenyl)-N-propylimidazole-1-carbothioamide
SMILESCCCN(C(=S)n1ccnc1)c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClN3S/c1-2-8-17(12-5-3-11(14)4-6-12)13(18)16-9-7-15-10-16/h3-7,9-10H,2,8H2,1H3
InChIKeyBJXUOVQDFQZJLV-UHFFFAOYSA-N
XLogP3.59
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.80
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[(2-chlorophenyl)-imidazol-1-ylmethylidene]amino]-N-propylpropan-1-amine
CID 87389277
N-methyl-N-propylimidazole-1-carboxamide
CID 78983424
N-(4-chlorophenyl)-1-imidazol-1-yl-2-methylsulfanylethanimine
CID 162681103
(3,4-dichlorophenyl)-propylcarbamodithioic acid
CID 172922141
N-(4-chlorophenyl)-N-propylpyridin-3-amine
CID 18005242
N-(4-chlorophenyl)-1-methyl-6-oxo-N-propyl-4,5-dihydropyridazine-3-carboxamide
CID 75420351
N-(4-chlorophenyl)-2-(2-phenyltriazol-4-yl)-N-propylacetamide
CID 155947206
1-[(Z)-1-(5-chloro-2-propoxyphenyl)prop-1-enyl]imidazole
CID 6479461
N-[(E)-[(2-chlorophenyl)-imidazol-1-ylmethylidene]amino]-N-hexylhexan-1-amine
CID 87390015
N-butyl-N-tert-butyl-2-(4-chlorophenyl)-2-imidazol-1-ylacetamide
CID 20564380
1-[1-(4-chlorophenoxy)butyl]imidazole
CID 70528757
2-(N-acetyl-4-chloroanilino)-N,N-dipropylacetamide
CID 113171553

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-N-propylimidazole-1-carbothioamide?
The IUPAC name of N-(4-chlorophenyl)-N-propylimidazole-1-carbothioamide (CID 88795254) is N-(4-chlorophenyl)-N-propylimidazole-1-carbothioamide.
What is the SMILES notation for N-(4-chlorophenyl)-N-propylimidazole-1-carbothioamide?
The canonical SMILES for N-(4-chlorophenyl)-N-propylimidazole-1-carbothioamide is CCCN(C(=S)n1ccnc1)c1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-N-propylimidazole-1-carbothioamide?
The InChIKey is BJXUOVQDFQZJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3S/c1-2-8-17(12-5-3-11(14)4-6-12)13(18)16-9-7-15-10-16/h3-7,9-10H,2,8H2,1H3.
What are the key properties of N-(4-chlorophenyl)-N-propylimidazole-1-carbothioamide?
N-(4-chlorophenyl)-N-propylimidazole-1-carbothioamide has a molecular weight of 279.80 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-N-propylimidazole-1-carbothioamide is sourced from PubChem (CID 88795254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).