1-(1-benzyl-4-chloropyrazol-3-yl)-3-propan-2-ylthiourea

C14H17ClN4S — CID 19399529

IUPAC1-(1-benzyl-4-chloropyrazol-3-yl)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)Nc1nn(Cc2ccccc2)cc1Cl
InChIInChI=1S/C14H17ClN4S/c1-10(2)16-14(20)17-13-12(15)9-19(18-13)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H2,16,17,18,20)
InChIKeyOZNGOBBEYXVFCN-UHFFFAOYSA-N
MW308.84 g/mol
LogP3.28
Rot. Bonds4

About 1-(1-benzyl-4-chloropyrazol-3-yl)-3-propan-2-ylthiourea

1-(1-benzyl-4-chloropyrazol-3-yl)-3-propan-2-ylthiourea (PubChem CID 19399529) has the molecular formula C14H17ClN4S and a molecular weight of 308.84 g/mol. Its IUPAC name is 1-(1-benzyl-4-chloropyrazol-3-yl)-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-(1-benzyl-4-chloropyrazol-3-yl)-3-propan-2-ylthiourea
PubChem CID19399529
Molecular FormulaC14H17ClN4S
Molecular Weight308.84 g/mol
Exact Mass308.09
IUPAC Name1-(1-benzyl-4-chloropyrazol-3-yl)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)Nc1nn(Cc2ccccc2)cc1Cl
InChIInChI=1S/C14H17ClN4S/c1-10(2)16-14(20)17-13-12(15)9-19(18-13)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H2,16,17,18,20)
InChIKeyOZNGOBBEYXVFCN-UHFFFAOYSA-N
XLogP3.28
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.84
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzyl-4-chloropyrazol-3-yl)-3-phenylthiourea
CID 19399488
1-benzyl-3-(1-benzyl-4-chloropyrazol-3-yl)thiourea
CID 19399484
1-(1-benzyl-4-chloropyrazol-3-yl)-3-(2-methylphenyl)thiourea
CID 19399501
1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-propan-2-ylthiourea
CID 19394949
1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea
CID 19401468
1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea
CID 19401662
1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-phenylthiourea
CID 19401206
1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
CID 19401233
1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
CID 19397242
N-(1-benzyl-4-chloropyrazol-3-yl)-2-methylbenzamide
CID 19400825
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-propan-2-ylthiourea
CID 19342709
1-(1-benzyl-4-chloropyrazol-3-yl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399520

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-4-chloropyrazol-3-yl)-3-propan-2-ylthiourea?
The IUPAC name of 1-(1-benzyl-4-chloropyrazol-3-yl)-3-propan-2-ylthiourea (CID 19399529) is 1-(1-benzyl-4-chloropyrazol-3-yl)-3-propan-2-ylthiourea.
What is the SMILES notation for 1-(1-benzyl-4-chloropyrazol-3-yl)-3-propan-2-ylthiourea?
The canonical SMILES for 1-(1-benzyl-4-chloropyrazol-3-yl)-3-propan-2-ylthiourea is CC(C)NC(=S)Nc1nn(Cc2ccccc2)cc1Cl.
What is the InChIKey of 1-(1-benzyl-4-chloropyrazol-3-yl)-3-propan-2-ylthiourea?
The InChIKey is OZNGOBBEYXVFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4S/c1-10(2)16-14(20)17-13-12(15)9-19(18-13)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H2,16,17,18,20).
What are the key properties of 1-(1-benzyl-4-chloropyrazol-3-yl)-3-propan-2-ylthiourea?
1-(1-benzyl-4-chloropyrazol-3-yl)-3-propan-2-ylthiourea has a molecular weight of 308.84 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-4-chloropyrazol-3-yl)-3-propan-2-ylthiourea is sourced from PubChem (CID 19399529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).