1-[4-(3-chlorophenyl)-3-cyanothiophen-2-yl]-3-(4-pyrrolidin-1-ylbutyl)urea

C20H23ClN4OS — CID 171783538

IUPAC1-[4-(3-chlorophenyl)-3-cyanothiophen-2-yl]-3-(4-pyrrolidin-1-ylbutyl)urea
SMILESN#Cc1c(-c2cccc(Cl)c2)csc1NC(=O)NCCCCN1CCCC1
InChIInChI=1S/C20H23ClN4OS/c21-16-7-5-6-15(12-16)18-14-27-19(17(18)13-22)24-20(26)23-8-1-2-9-25-10-3-4-11-25/h5-7,12,14H,1-4,8-11H2,(H2,23,24,26)
InChIKeyHJRHHHCLBMNYFU-UHFFFAOYSA-N
MW402.95 g/mol
LogP4.94
Rot. Bonds7

About 1-[4-(3-chlorophenyl)-3-cyanothiophen-2-yl]-3-(4-pyrrolidin-1-ylbutyl)urea

1-[4-(3-chlorophenyl)-3-cyanothiophen-2-yl]-3-(4-pyrrolidin-1-ylbutyl)urea (PubChem CID 171783538) has the molecular formula C20H23ClN4OS and a molecular weight of 402.95 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)-3-cyanothiophen-2-yl]-3-(4-pyrrolidin-1-ylbutyl)urea.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)-3-cyanothiophen-2-yl]-3-(4-pyrrolidin-1-ylbutyl)urea
PubChem CID171783538
Molecular FormulaC20H23ClN4OS
Molecular Weight402.95 g/mol
Exact Mass402.13
IUPAC Name1-[4-(3-chlorophenyl)-3-cyanothiophen-2-yl]-3-(4-pyrrolidin-1-ylbutyl)urea
SMILESN#Cc1c(-c2cccc(Cl)c2)csc1NC(=O)NCCCCN1CCCC1
InChIInChI=1S/C20H23ClN4OS/c21-16-7-5-6-15(12-16)18-14-27-19(17(18)13-22)24-20(26)23-8-1-2-9-25-10-3-4-11-25/h5-7,12,14H,1-4,8-11H2,(H2,23,24,26)
InChIKeyHJRHHHCLBMNYFU-UHFFFAOYSA-N
XLogP4.94
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.95
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-(3-chlorophenyl)-3-cyanothiophen-2-yl]-3-(4-pyrrolidin-1-ylbutyl)urea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)-3-cyanothiophen-2-yl]-3-(4-pyrrolidin-1-ylbutyl)urea?
The IUPAC name of 1-[4-(3-chlorophenyl)-3-cyanothiophen-2-yl]-3-(4-pyrrolidin-1-ylbutyl)urea (CID 171783538) is 1-[4-(3-chlorophenyl)-3-cyanothiophen-2-yl]-3-(4-pyrrolidin-1-ylbutyl)urea.
What is the SMILES notation for 1-[4-(3-chlorophenyl)-3-cyanothiophen-2-yl]-3-(4-pyrrolidin-1-ylbutyl)urea?
The canonical SMILES for 1-[4-(3-chlorophenyl)-3-cyanothiophen-2-yl]-3-(4-pyrrolidin-1-ylbutyl)urea is N#Cc1c(-c2cccc(Cl)c2)csc1NC(=O)NCCCCN1CCCC1.
What is the InChIKey of 1-[4-(3-chlorophenyl)-3-cyanothiophen-2-yl]-3-(4-pyrrolidin-1-ylbutyl)urea?
The InChIKey is HJRHHHCLBMNYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4OS/c21-16-7-5-6-15(12-16)18-14-27-19(17(18)13-22)24-20(26)23-8-1-2-9-25-10-3-4-11-25/h5-7,12,14H,1-4,8-11H2,(H2,23,24,26).
What are the key properties of 1-[4-(3-chlorophenyl)-3-cyanothiophen-2-yl]-3-(4-pyrrolidin-1-ylbutyl)urea?
1-[4-(3-chlorophenyl)-3-cyanothiophen-2-yl]-3-(4-pyrrolidin-1-ylbutyl)urea has a molecular weight of 402.95 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)-3-cyanothiophen-2-yl]-3-(4-pyrrolidin-1-ylbutyl)urea is sourced from PubChem (CID 171783538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).