1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(1-phenylethyl)thiourea

C15H19ClN4S — CID 19465006

IUPAC1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(1-phenylethyl)thiourea
SMILESCC(NC(=S)N(C)Cc1c(Cl)cnn1C)c1ccccc1
InChIInChI=1S/C15H19ClN4S/c1-11(12-7-5-4-6-8-12)18-15(21)19(2)10-14-13(16)9-17-20(14)3/h4-9,11H,10H2,1-3H3,(H,18,21)
InChIKeyJCJNKGPXLQBEAW-UHFFFAOYSA-N
MW322.87 g/mol
LogP3.14
Rot. Bonds4

About 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(1-phenylethyl)thiourea

1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(1-phenylethyl)thiourea (PubChem CID 19465006) has the molecular formula C15H19ClN4S and a molecular weight of 322.87 g/mol. Its IUPAC name is 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(1-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(1-phenylethyl)thiourea
PubChem CID19465006
Molecular FormulaC15H19ClN4S
Molecular Weight322.87 g/mol
Exact Mass322.10
IUPAC Name1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(1-phenylethyl)thiourea
SMILESCC(NC(=S)N(C)Cc1c(Cl)cnn1C)c1ccccc1
InChIInChI=1S/C15H19ClN4S/c1-11(12-7-5-4-6-8-12)18-15(21)19(2)10-14-13(16)9-17-20(14)3/h4-9,11H,10H2,1-3H3,(H,18,21)
InChIKeyJCJNKGPXLQBEAW-UHFFFAOYSA-N
XLogP3.14
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.87
LogP ≤ 53.14
H-Bond Donors ≤ 51
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-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(1-phenylethyl)thiourea?
The IUPAC name of 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(1-phenylethyl)thiourea (CID 19465006) is 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(1-phenylethyl)thiourea.
What is the SMILES notation for 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(1-phenylethyl)thiourea?
The canonical SMILES for 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(1-phenylethyl)thiourea is CC(NC(=S)N(C)Cc1c(Cl)cnn1C)c1ccccc1.
What is the InChIKey of 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(1-phenylethyl)thiourea?
The InChIKey is JCJNKGPXLQBEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4S/c1-11(12-7-5-4-6-8-12)18-15(21)19(2)10-14-13(16)9-17-20(14)3/h4-9,11H,10H2,1-3H3,(H,18,21).
What are the key properties of 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(1-phenylethyl)thiourea?
1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(1-phenylethyl)thiourea has a molecular weight of 322.87 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(1-phenylethyl)thiourea is sourced from PubChem (CID 19465006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).