2-chloro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]benzamide

C19H20ClN3OS — CID 3306868

IUPAC2-chloro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(CN2CCCC2)cc1)c1ccccc1Cl
InChIInChI=1S/C19H20ClN3OS/c20-17-6-2-1-5-16(17)18(24)22-19(25)21-15-9-7-14(8-10-15)13-23-11-3-4-12-23/h1-2,5-10H,3-4,11-13H2,(H2,21,22,24,25)
InChIKeySAPOTWODSBUZEE-UHFFFAOYSA-N
MW373.91 g/mol
LogP4.06
Rot. Bonds4

About 2-chloro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]benzamide

2-chloro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]benzamide (PubChem CID 3306868) has the molecular formula C19H20ClN3OS and a molecular weight of 373.91 g/mol. Its IUPAC name is 2-chloro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]benzamide
PubChem CID3306868
Molecular FormulaC19H20ClN3OS
Molecular Weight373.91 g/mol
Exact Mass373.10
IUPAC Name2-chloro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(CN2CCCC2)cc1)c1ccccc1Cl
InChIInChI=1S/C19H20ClN3OS/c20-17-6-2-1-5-16(17)18(24)22-19(25)21-15-9-7-14(8-10-15)13-23-11-3-4-12-23/h1-2,5-10H,3-4,11-13H2,(H2,21,22,24,25)
InChIKeySAPOTWODSBUZEE-UHFFFAOYSA-N
XLogP4.06
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.91
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3316137
2-chloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17196594
N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 979219
3-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 3316135
2,2-dimethyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]propanamide
CID 925579
2-chloro-4-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 3511089
N-[(1-benzylpiperidin-4-yl)carbamothioyl]-2-chlorobenzamide
CID 17176573
3-chloro-4-ethoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]benzamide
CID 3316284
1,3-bis[4-(pyrrolidin-1-ylmethyl)phenyl]urea
CID 17464843
1-(2-chlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]urea
CID 6464249
1-(2,3-dichlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]thiourea;hydrochloride
CID 2956827
2-chloro-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17179770

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-chloro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]benzamide (CID 3306868) is 2-chloro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-chloro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(CN2CCCC2)cc1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]benzamide?
The InChIKey is SAPOTWODSBUZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3OS/c20-17-6-2-1-5-16(17)18(24)22-19(25)21-15-9-7-14(8-10-15)13-23-11-3-4-12-23/h1-2,5-10H,3-4,11-13H2,(H2,21,22,24,25).
What are the key properties of 2-chloro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]benzamide?
2-chloro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]benzamide has a molecular weight of 373.91 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 3306868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).