1-[4-(cyanomethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)thiourea

C16H22N4S — CID 100630399

IUPAC1-[4-(cyanomethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)thiourea
SMILESN#CCc1ccc(NC(=S)NCCCN2CCCC2)cc1
InChIInChI=1S/C16H22N4S/c17-9-8-14-4-6-15(7-5-14)19-16(21)18-10-3-13-20-11-1-2-12-20/h4-7H,1-3,8,10-13H2,(H2,18,19,21)
InChIKeyWWSQYLHDVBBQKG-UHFFFAOYSA-N
MW302.45 g/mol
LogP2.52
Rot. Bonds6

About 1-[4-(cyanomethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)thiourea

1-[4-(cyanomethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)thiourea (PubChem CID 100630399) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[4-(cyanomethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)thiourea
PubChem CID100630399
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name1-[4-(cyanomethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)thiourea
SMILESN#CCc1ccc(NC(=S)NCCCN2CCCC2)cc1
InChIInChI=1S/C16H22N4S/c17-9-8-14-4-6-15(7-5-14)19-16(21)18-10-3-13-20-11-1-2-12-20/h4-7H,1-3,8,10-13H2,(H2,18,19,21)
InChIKeyWWSQYLHDVBBQKG-UHFFFAOYSA-N
XLogP2.52
TPSA51.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-(cyanomethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)thiourea 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

1-[4-(cyanomethyl)phenyl]-3-[3-[(3R)-3-methylpiperidin-1-yl]propyl]thiourea
CID 100739088
1-[4-(cyanomethyl)phenyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]thiourea
CID 100741079
1-[4-(cyanomethyl)phenyl]-3-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]thiourea
CID 100686164
1-[3-(azepan-1-yl)propyl]-3-(4-methylphenyl)thiourea
CID 94876840
1-[3-(azepan-1-yl)propyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100616574
N,N-dimethyl-4-(3-piperidin-1-ylpropylcarbamothioylamino)benzamide
CID 100621294
1-(1,3-benzodioxol-5-yl)-3-(3-pyrrolidin-1-ylpropyl)thiourea
CID 100630376
1-[3-(azepan-1-yl)propyl]-3-(4-bromo-3-methylphenyl)thiourea
CID 100616502
1-[4-(cyanomethyl)phenyl]-3-[3-(4-methoxyphenyl)propyl]thiourea
CID 100677333
N-[4-(cyanomethyl)phenyl]-2-piperidin-1-ylacetamide
CID 9032808
1-(4-chlorophenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]thiourea
CID 17382313
1-(3-morpholin-4-ylpropyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 8624491

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)thiourea?
The IUPAC name of 1-[4-(cyanomethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)thiourea (CID 100630399) is 1-[4-(cyanomethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)thiourea.
What is the SMILES notation for 1-[4-(cyanomethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)thiourea?
The canonical SMILES for 1-[4-(cyanomethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)thiourea is N#CCc1ccc(NC(=S)NCCCN2CCCC2)cc1.
What is the InChIKey of 1-[4-(cyanomethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)thiourea?
The InChIKey is WWSQYLHDVBBQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c17-9-8-14-4-6-15(7-5-14)19-16(21)18-10-3-13-20-11-1-2-12-20/h4-7H,1-3,8,10-13H2,(H2,18,19,21).
What are the key properties of 1-[4-(cyanomethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)thiourea?
1-[4-(cyanomethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)thiourea has a molecular weight of 302.45 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)thiourea is sourced from PubChem (CID 100630399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).