2-(2-chlorophenyl)-4-propyl-1,3-thiazole-5-carbothioamide

C13H13ClN2S2 — CID 82431582

IUPAC2-(2-chlorophenyl)-4-propyl-1,3-thiazole-5-carbothioamide
SMILESCCCc1nc(-c2ccccc2Cl)sc1C(N)=S
InChIInChI=1S/C13H13ClN2S2/c1-2-5-10-11(12(15)17)18-13(16-10)8-6-3-4-7-9(8)14/h3-4,6-7H,2,5H2,1H3,(H2,15,17)
InChIKeyBKUSVYBATXGOBT-UHFFFAOYSA-N
MW296.85 g/mol
LogP4.05
Rot. Bonds4

About 2-(2-chlorophenyl)-4-propyl-1,3-thiazole-5-carbothioamide

2-(2-chlorophenyl)-4-propyl-1,3-thiazole-5-carbothioamide (PubChem CID 82431582) has the molecular formula C13H13ClN2S2 and a molecular weight of 296.85 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-4-propyl-1,3-thiazole-5-carbothioamide.

Molecular Properties

Compound Name2-(2-chlorophenyl)-4-propyl-1,3-thiazole-5-carbothioamide
PubChem CID82431582
Molecular FormulaC13H13ClN2S2
Molecular Weight296.85 g/mol
Exact Mass296.02
IUPAC Name2-(2-chlorophenyl)-4-propyl-1,3-thiazole-5-carbothioamide
SMILESCCCc1nc(-c2ccccc2Cl)sc1C(N)=S
InChIInChI=1S/C13H13ClN2S2/c1-2-5-10-11(12(15)17)18-13(16-10)8-6-3-4-7-9(8)14/h3-4,6-7H,2,5H2,1H3,(H2,15,17)
InChIKeyBKUSVYBATXGOBT-UHFFFAOYSA-N
XLogP4.05
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.85
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-difluorophenyl)-4-propyl-1,3-thiazole-5-carbothioamide
CID 82431775
4-ethyl-2-(2-methoxyphenyl)-1,3-thiazole-5-carbothioamide
CID 82429979
4-(methoxymethyl)-2-(2-methylphenyl)-1,3-thiazole-5-carbothioamide
CID 82439956
2-(2-methoxyphenyl)-4-propyl-1,3-thiazole-5-carboximidamide
CID 82432584
ethyl 2-(2-chlorophenyl)-4-hydroxy-1,3-thiazole-5-carboxylate
CID 2737429
2-(2-ethoxyphenyl)-4-propyl-1,3-thiazole-5-carbohydrazide
CID 82432610
1-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-1-ethylthiourea
CID 4905309
2-(2-chlorophenyl)-4-propan-2-yl-1,3-thiazole-5-carboximidamide
CID 82433886
2-(2,4-dichlorophenyl)-4-methyl-1,3-thiazole-5-carbothioamide
CID 82427144
N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]ethanamine
CID 62402688
4-ethyl-2-thiophen-2-yl-1,3-thiazole-5-carbothioamide
CID 82430275
ethyl 2-(2-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 96536531

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-4-propyl-1,3-thiazole-5-carbothioamide?
The IUPAC name of 2-(2-chlorophenyl)-4-propyl-1,3-thiazole-5-carbothioamide (CID 82431582) is 2-(2-chlorophenyl)-4-propyl-1,3-thiazole-5-carbothioamide.
What is the SMILES notation for 2-(2-chlorophenyl)-4-propyl-1,3-thiazole-5-carbothioamide?
The canonical SMILES for 2-(2-chlorophenyl)-4-propyl-1,3-thiazole-5-carbothioamide is CCCc1nc(-c2ccccc2Cl)sc1C(N)=S.
What is the InChIKey of 2-(2-chlorophenyl)-4-propyl-1,3-thiazole-5-carbothioamide?
The InChIKey is BKUSVYBATXGOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2S2/c1-2-5-10-11(12(15)17)18-13(16-10)8-6-3-4-7-9(8)14/h3-4,6-7H,2,5H2,1H3,(H2,15,17).
What are the key properties of 2-(2-chlorophenyl)-4-propyl-1,3-thiazole-5-carbothioamide?
2-(2-chlorophenyl)-4-propyl-1,3-thiazole-5-carbothioamide has a molecular weight of 296.85 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-4-propyl-1,3-thiazole-5-carbothioamide is sourced from PubChem (CID 82431582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).