3-chloro-4-(2-cyclopropylpropylamino)benzenecarbothioamide

C13H17ClN2S — CID 113475313

IUPAC3-chloro-4-(2-cyclopropylpropylamino)benzenecarbothioamide
SMILESCC(CNc1ccc(C(N)=S)cc1Cl)C1CC1
InChIInChI=1S/C13H17ClN2S/c1-8(9-2-3-9)7-16-12-5-4-10(13(15)17)6-11(12)14/h4-6,8-9,16H,2-3,7H2,1H3,(H2,15,17)
InChIKeyLRCNDIBGFJBSGL-UHFFFAOYSA-N
MW268.81 g/mol
LogP3.43
Rot. Bonds5

About 3-chloro-4-(2-cyclopropylpropylamino)benzenecarbothioamide

3-chloro-4-(2-cyclopropylpropylamino)benzenecarbothioamide (PubChem CID 113475313) has the molecular formula C13H17ClN2S and a molecular weight of 268.81 g/mol. Its IUPAC name is 3-chloro-4-(2-cyclopropylpropylamino)benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-(2-cyclopropylpropylamino)benzenecarbothioamide
PubChem CID113475313
Molecular FormulaC13H17ClN2S
Molecular Weight268.81 g/mol
Exact Mass268.08
IUPAC Name3-chloro-4-(2-cyclopropylpropylamino)benzenecarbothioamide
SMILESCC(CNc1ccc(C(N)=S)cc1Cl)C1CC1
InChIInChI=1S/C13H17ClN2S/c1-8(9-2-3-9)7-16-12-5-4-10(13(15)17)6-11(12)14/h4-6,8-9,16H,2-3,7H2,1H3,(H2,15,17)
InChIKeyLRCNDIBGFJBSGL-UHFFFAOYSA-N
XLogP3.43
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.81
LogP ≤ 53.43
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

3-chloro-4-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 63087278
3-chloro-4-[(1-methylpyrrolidin-3-yl)methylamino]benzenecarbothioamide
CID 63088945
4-(butylamino)-3-chlorobenzenecarbothioamide
CID 63088934
3-chloro-4-(oxolan-2-ylmethylamino)benzenecarbothioamide
CID 55182376
methyl 2-(4-carbamothioyl-2-chloroanilino)acetate
CID 63087948
3-chloro-4-[(1-propylcyclopropyl)methylamino]benzenecarbothioamide
CID 114100294
2,6-dichloro-1-N-(2-cyclopropylpropyl)benzene-1,4-diamine
CID 106890779
3-chloro-4-(2,2-dimethylpropylsulfonylamino)benzenecarbothioamide
CID 107808760
4-(2-butoxyethylamino)-3-chlorobenzenecarbothioamide
CID 55182191
3-chloro-4-[(4-fluorophenyl)methylamino]benzenecarbothioamide
CID 63088439
4-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-chlorobenzenecarbothioamide
CID 63518513
3-chloro-4-[(2,5-difluorophenyl)methylamino]benzenecarbothioamide
CID 63792781

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-cyclopropylpropylamino)benzenecarbothioamide?
The IUPAC name of 3-chloro-4-(2-cyclopropylpropylamino)benzenecarbothioamide (CID 113475313) is 3-chloro-4-(2-cyclopropylpropylamino)benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-(2-cyclopropylpropylamino)benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-(2-cyclopropylpropylamino)benzenecarbothioamide is CC(CNc1ccc(C(N)=S)cc1Cl)C1CC1.
What is the InChIKey of 3-chloro-4-(2-cyclopropylpropylamino)benzenecarbothioamide?
The InChIKey is LRCNDIBGFJBSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2S/c1-8(9-2-3-9)7-16-12-5-4-10(13(15)17)6-11(12)14/h4-6,8-9,16H,2-3,7H2,1H3,(H2,15,17).
What are the key properties of 3-chloro-4-(2-cyclopropylpropylamino)benzenecarbothioamide?
3-chloro-4-(2-cyclopropylpropylamino)benzenecarbothioamide has a molecular weight of 268.81 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-cyclopropylpropylamino)benzenecarbothioamide is sourced from PubChem (CID 113475313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).