N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide

C20H18ClN3O2S2 — CID 28642755

IUPACN-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESNC(=O)CCN(Cc1ccccc1)C(=S)NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C20H18ClN3O2S2/c21-17-14-8-4-5-9-15(14)28-18(17)19(26)23-20(27)24(11-10-16(22)25)12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H2,22,25)(H,23,26,27)
InChIKeyWOTNZCDPXBRFFX-UHFFFAOYSA-N
MW431.97 g/mol
LogP3.95
Rot. Bonds6

About N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide

N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 28642755) has the molecular formula C20H18ClN3O2S2 and a molecular weight of 431.97 g/mol. Its IUPAC name is N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID28642755
Molecular FormulaC20H18ClN3O2S2
Molecular Weight431.97 g/mol
Exact Mass431.05
IUPAC NameN-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
SMILESNC(=O)CCN(Cc1ccccc1)C(=S)NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C20H18ClN3O2S2/c21-17-14-8-4-5-9-15(14)28-18(17)19(26)23-20(27)24(11-10-16(22)25)12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H2,22,25)(H,23,26,27)
InChIKeyWOTNZCDPXBRFFX-UHFFFAOYSA-N
XLogP3.95
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.97
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide 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-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-3,5-dichlorobenzamide
CID 28642848
3-chloro-N-[2-hydroxyethyl(phenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 2408552
N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-4-bromobenzamide
CID 54791812
3-[benzyl(methylcarbamothioyl)amino]propanamide
CID 24540897
N-benzyl-3-chloro-1-benzothiophene-2-carboxamide
CID 675718
O-propyl N-(3-chloro-1-benzothiophene-2-carbonyl)carbamothioate
CID 2227579
3-[benzyl(ethylcarbamothioyl)amino]propanamide
CID 24540900
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 28642838
N-[(3-amino-3-oxopropyl)-(2-phenylethyl)carbamothioyl]-3,5-dichlorobenzamide
CID 54789889
N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-2-propoxybenzamide
CID 28642812
O-propan-2-yl N-(3-chloro-1-benzothiophene-2-carbonyl)carbamothioate
CID 780000

Frequently Asked Questions

What is the IUPAC name of N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide (CID 28642755) is N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide is NC(=O)CCN(Cc1ccccc1)C(=S)NC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is WOTNZCDPXBRFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2S2/c21-17-14-8-4-5-9-15(14)28-18(17)19(26)23-20(27)24(11-10-16(22)25)12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H2,22,25)(H,23,26,27).
What are the key properties of N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide?
N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 431.97 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 28642755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).