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

C14H17ClN4OS — CID 19393238

IUPAC1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)Nc1ccn(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C14H17ClN4OS/c1-20-9-7-16-14(21)17-13-6-8-19(18-13)10-11-2-4-12(15)5-3-11/h2-6,8H,7,9-10H2,1H3,(H2,16,17,18,21)
InChIKeyLQCQBYJDLFWMFZ-UHFFFAOYSA-N
MW324.84 g/mol
LogP2.52
Rot. Bonds6

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

1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyethyl)thiourea (PubChem CID 19393238) has the molecular formula C14H17ClN4OS and a molecular weight of 324.84 g/mol. Its IUPAC name is 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyethyl)thiourea
PubChem CID19393238
Molecular FormulaC14H17ClN4OS
Molecular Weight324.84 g/mol
Exact Mass324.08
IUPAC Name1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)Nc1ccn(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C14H17ClN4OS/c1-20-9-7-16-14(21)17-13-6-8-19(18-13)10-11-2-4-12(15)5-3-11/h2-6,8H,7,9-10H2,1H3,(H2,16,17,18,21)
InChIKeyLQCQBYJDLFWMFZ-UHFFFAOYSA-N
XLogP2.52
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.84
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methoxyethyl)thiourea?
The IUPAC name of 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyethyl)thiourea (CID 19393238) is 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyethyl)thiourea is COCCNC(=S)Nc1ccn(Cc2ccc(Cl)cc2)n1.
What is the InChIKey of 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyethyl)thiourea?
The InChIKey is LQCQBYJDLFWMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4OS/c1-20-9-7-16-14(21)17-13-6-8-19(18-13)10-11-2-4-12(15)5-3-11/h2-6,8H,7,9-10H2,1H3,(H2,16,17,18,21).
What are the key properties of 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyethyl)thiourea?
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyethyl)thiourea has a molecular weight of 324.84 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 19393238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).