1-(4-butan-2-ylphenyl)-3-[2-(4-chloropyrazol-1-yl)ethyl]thiourea

C16H21ClN4S — CID 2957739

IUPAC1-(4-butan-2-ylphenyl)-3-[2-(4-chloropyrazol-1-yl)ethyl]thiourea
SMILESCCC(C)c1ccc(NC(=S)NCCn2cc(Cl)cn2)cc1
InChIInChI=1S/C16H21ClN4S/c1-3-12(2)13-4-6-15(7-5-13)20-16(22)18-8-9-21-11-14(17)10-19-21/h4-7,10-12H,3,8-9H2,1-2H3,(H2,18,20,22)
InChIKeyQNZNHGWSZHJTKF-UHFFFAOYSA-N
MW336.89 g/mol
LogP4.04
Rot. Bonds6

About 1-(4-butan-2-ylphenyl)-3-[2-(4-chloropyrazol-1-yl)ethyl]thiourea

1-(4-butan-2-ylphenyl)-3-[2-(4-chloropyrazol-1-yl)ethyl]thiourea (PubChem CID 2957739) has the molecular formula C16H21ClN4S and a molecular weight of 336.89 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-3-[2-(4-chloropyrazol-1-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-3-[2-(4-chloropyrazol-1-yl)ethyl]thiourea
PubChem CID2957739
Molecular FormulaC16H21ClN4S
Molecular Weight336.89 g/mol
Exact Mass336.12
IUPAC Name1-(4-butan-2-ylphenyl)-3-[2-(4-chloropyrazol-1-yl)ethyl]thiourea
SMILESCCC(C)c1ccc(NC(=S)NCCn2cc(Cl)cn2)cc1
InChIInChI=1S/C16H21ClN4S/c1-3-12(2)13-4-6-15(7-5-13)20-16(22)18-8-9-21-11-14(17)10-19-21/h4-7,10-12H,3,8-9H2,1-2H3,(H2,18,20,22)
InChIKeyQNZNHGWSZHJTKF-UHFFFAOYSA-N
XLogP4.04
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.89
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-butan-2-ylphenyl)-3-[2-(4-chloropyrazol-1-yl)ethyl]thiourea 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-butan-2-ylphenyl)-3-[2-(4-chloropyrazol-1-yl)ethyl]thiourea?
The IUPAC name of 1-(4-butan-2-ylphenyl)-3-[2-(4-chloropyrazol-1-yl)ethyl]thiourea (CID 2957739) is 1-(4-butan-2-ylphenyl)-3-[2-(4-chloropyrazol-1-yl)ethyl]thiourea.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-3-[2-(4-chloropyrazol-1-yl)ethyl]thiourea?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-3-[2-(4-chloropyrazol-1-yl)ethyl]thiourea is CCC(C)c1ccc(NC(=S)NCCn2cc(Cl)cn2)cc1.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-3-[2-(4-chloropyrazol-1-yl)ethyl]thiourea?
The InChIKey is QNZNHGWSZHJTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4S/c1-3-12(2)13-4-6-15(7-5-13)20-16(22)18-8-9-21-11-14(17)10-19-21/h4-7,10-12H,3,8-9H2,1-2H3,(H2,18,20,22).
What are the key properties of 1-(4-butan-2-ylphenyl)-3-[2-(4-chloropyrazol-1-yl)ethyl]thiourea?
1-(4-butan-2-ylphenyl)-3-[2-(4-chloropyrazol-1-yl)ethyl]thiourea has a molecular weight of 336.89 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-3-[2-(4-chloropyrazol-1-yl)ethyl]thiourea is sourced from PubChem (CID 2957739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).