1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea

C19H19ClN4S — CID 17374809

IUPAC1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea
SMILESS=C(NCCc1ccccc1)Nc1ccn(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C19H19ClN4S/c20-17-8-6-16(7-9-17)14-24-13-11-18(23-24)22-19(25)21-12-10-15-4-2-1-3-5-15/h1-9,11,13H,10,12,14H2,(H2,21,22,23,25)
InChIKeyDYHQJYJCDLWHOQ-UHFFFAOYSA-N
MW370.91 g/mol
LogP4.11
Rot. Bonds6

About 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea

1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea (PubChem CID 17374809) has the molecular formula C19H19ClN4S and a molecular weight of 370.91 g/mol. Its IUPAC name is 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea
PubChem CID17374809
Molecular FormulaC19H19ClN4S
Molecular Weight370.91 g/mol
Exact Mass370.10
IUPAC Name1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea
SMILESS=C(NCCc1ccccc1)Nc1ccn(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C19H19ClN4S/c20-17-8-6-16(7-9-17)14-24-13-11-18(23-24)22-19(25)21-12-10-15-4-2-1-3-5-15/h1-9,11,13H,10,12,14H2,(H2,21,22,23,25)
InChIKeyDYHQJYJCDLWHOQ-UHFFFAOYSA-N
XLogP4.11
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.91
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea (CID 17374809) is 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea is S=C(NCCc1ccccc1)Nc1ccn(Cc2ccc(Cl)cc2)n1.
What is the InChIKey of 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea?
The InChIKey is DYHQJYJCDLWHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4S/c20-17-8-6-16(7-9-17)14-24-13-11-18(23-24)22-19(25)21-12-10-15-4-2-1-3-5-15/h1-9,11,13H,10,12,14H2,(H2,21,22,23,25).
What are the key properties of 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea?
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea has a molecular weight of 370.91 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 17374809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).