3-chloro-4-[(1-methylpyrrolidin-3-yl)methylamino]benzenecarbothioamide

C13H18ClN3S — CID 63088945

IUPAC3-chloro-4-[(1-methylpyrrolidin-3-yl)methylamino]benzenecarbothioamide
SMILESCN1CCC(CNc2ccc(C(N)=S)cc2Cl)C1
InChIInChI=1S/C13H18ClN3S/c1-17-5-4-9(8-17)7-16-12-3-2-10(13(15)18)6-11(12)14/h2-3,6,9,16H,4-5,7-8H2,1H3,(H2,15,18)
InChIKeyPMCHVYSYXNBHHB-UHFFFAOYSA-N
MW283.83 g/mol
LogP2.34
Rot. Bonds4

About 3-chloro-4-[(1-methylpyrrolidin-3-yl)methylamino]benzenecarbothioamide

3-chloro-4-[(1-methylpyrrolidin-3-yl)methylamino]benzenecarbothioamide (PubChem CID 63088945) has the molecular formula C13H18ClN3S and a molecular weight of 283.83 g/mol. Its IUPAC name is 3-chloro-4-[(1-methylpyrrolidin-3-yl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[(1-methylpyrrolidin-3-yl)methylamino]benzenecarbothioamide
PubChem CID63088945
Molecular FormulaC13H18ClN3S
Molecular Weight283.83 g/mol
Exact Mass283.09
IUPAC Name3-chloro-4-[(1-methylpyrrolidin-3-yl)methylamino]benzenecarbothioamide
SMILESCN1CCC(CNc2ccc(C(N)=S)cc2Cl)C1
InChIInChI=1S/C13H18ClN3S/c1-17-5-4-9(8-17)7-16-12-3-2-10(13(15)18)6-11(12)14/h2-3,6,9,16H,4-5,7-8H2,1H3,(H2,15,18)
InChIKeyPMCHVYSYXNBHHB-UHFFFAOYSA-N
XLogP2.34
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.83
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[(1-methylpyrrolidin-3-yl)methylamino]benzenecarbothioamide
CID 114891394
3-chloro-4-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 63087278
3-chloro-4-(oxolan-2-ylmethylamino)benzenecarbothioamide
CID 55182376
2-chloro-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]aniline
CID 62654344
3-chloro-4-(2-cyclopropylpropylamino)benzenecarbothioamide
CID 113475313
3-chloro-N-[(1-methylpyrrolidin-3-yl)methyl]pyridin-4-amine
CID 79841586
4-(butylamino)-3-chlorobenzenecarbothioamide
CID 63088934
3-chloro-4-[(2,2-dimethylcyclopentyl)amino]benzenecarbothioamide
CID 79878833
3-fluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzenecarbothioamide
CID 54949542
3-[(1-methylpyrrolidin-3-yl)methylsulfamoylmethyl]benzenecarbothioamide
CID 61000146
3-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzamide
CID 62656715
methyl 2-(4-carbamothioyl-2-chloroanilino)acetate
CID 63087948

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(1-methylpyrrolidin-3-yl)methylamino]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[(1-methylpyrrolidin-3-yl)methylamino]benzenecarbothioamide (CID 63088945) is 3-chloro-4-[(1-methylpyrrolidin-3-yl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[(1-methylpyrrolidin-3-yl)methylamino]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[(1-methylpyrrolidin-3-yl)methylamino]benzenecarbothioamide is CN1CCC(CNc2ccc(C(N)=S)cc2Cl)C1.
What is the InChIKey of 3-chloro-4-[(1-methylpyrrolidin-3-yl)methylamino]benzenecarbothioamide?
The InChIKey is PMCHVYSYXNBHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3S/c1-17-5-4-9(8-17)7-16-12-3-2-10(13(15)18)6-11(12)14/h2-3,6,9,16H,4-5,7-8H2,1H3,(H2,15,18).
What are the key properties of 3-chloro-4-[(1-methylpyrrolidin-3-yl)methylamino]benzenecarbothioamide?
3-chloro-4-[(1-methylpyrrolidin-3-yl)methylamino]benzenecarbothioamide has a molecular weight of 283.83 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(1-methylpyrrolidin-3-yl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 63088945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).