1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-ethylthiourea

C13H15ClN4S — CID 19344162

IUPAC1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-ethylthiourea
SMILESCCNC(=S)Nc1cnn(Cc2cccc(Cl)c2)c1
InChIInChI=1S/C13H15ClN4S/c1-2-15-13(19)17-12-7-16-18(9-12)8-10-4-3-5-11(14)6-10/h3-7,9H,2,8H2,1H3,(H2,15,17,19)
InChIKeyVMQUZQOFEPIIMC-UHFFFAOYSA-N
MW294.81 g/mol
LogP2.89
Rot. Bonds4

About 1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-ethylthiourea

1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-ethylthiourea (PubChem CID 19344162) has the molecular formula C13H15ClN4S and a molecular weight of 294.81 g/mol. Its IUPAC name is 1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-ethylthiourea.

Molecular Properties

Compound Name1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-ethylthiourea
PubChem CID19344162
Molecular FormulaC13H15ClN4S
Molecular Weight294.81 g/mol
Exact Mass294.07
IUPAC Name1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-ethylthiourea
SMILESCCNC(=S)Nc1cnn(Cc2cccc(Cl)c2)c1
InChIInChI=1S/C13H15ClN4S/c1-2-15-13(19)17-12-7-16-18(9-12)8-10-4-3-5-11(14)6-10/h3-7,9H,2,8H2,1H3,(H2,15,17,19)
InChIKeyVMQUZQOFEPIIMC-UHFFFAOYSA-N
XLogP2.89
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.81
LogP ≤ 52.89
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-(3-chlorophenyl)-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19344144
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19343051
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]thiourea
CID 19344804
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-naphthalen-1-ylthiourea
CID 19344135
ethyl 4-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]benzoate
CID 19344151
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19343653
1-[3-(4-bromopyrazol-1-yl)propyl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19334273
1-(1-benzylpyrazol-4-yl)-3-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19344628
1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19403280
1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19401238
1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19399454
1-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19401389

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-ethylthiourea?
The IUPAC name of 1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-ethylthiourea (CID 19344162) is 1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-ethylthiourea.
What is the SMILES notation for 1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-ethylthiourea?
The canonical SMILES for 1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-ethylthiourea is CCNC(=S)Nc1cnn(Cc2cccc(Cl)c2)c1.
What is the InChIKey of 1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-ethylthiourea?
The InChIKey is VMQUZQOFEPIIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4S/c1-2-15-13(19)17-12-7-16-18(9-12)8-10-4-3-5-11(14)6-10/h3-7,9H,2,8H2,1H3,(H2,15,17,19).
What are the key properties of 1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-ethylthiourea?
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-ethylthiourea has a molecular weight of 294.81 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-ethylthiourea is sourced from PubChem (CID 19344162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).