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

C19H19ClN4S — CID 19343147

IUPAC1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-ethylphenyl)thiourea
SMILESCCc1ccc(NC(=S)Nc2cnn(Cc3ccccc3Cl)c2)cc1
InChIInChI=1S/C19H19ClN4S/c1-2-14-7-9-16(10-8-14)22-19(25)23-17-11-21-24(13-17)12-15-5-3-4-6-18(15)20/h3-11,13H,2,12H2,1H3,(H2,22,23,25)
InChIKeyQZYAJZVTVQDPOG-UHFFFAOYSA-N
MW370.91 g/mol
LogP4.96
Rot. Bonds5

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

1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-ethylphenyl)thiourea (PubChem CID 19343147) has the molecular formula C19H19ClN4S and a molecular weight of 370.91 g/mol. Its IUPAC name is 1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-ethylphenyl)thiourea.

Molecular Properties

Compound Name1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-ethylphenyl)thiourea
PubChem CID19343147
Molecular FormulaC19H19ClN4S
Molecular Weight370.91 g/mol
Exact Mass370.10
IUPAC Name1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-ethylphenyl)thiourea
SMILESCCc1ccc(NC(=S)Nc2cnn(Cc3ccccc3Cl)c2)cc1
InChIInChI=1S/C19H19ClN4S/c1-2-14-7-9-16(10-8-14)22-19(25)23-17-11-21-24(13-17)12-15-5-3-4-6-18(15)20/h3-11,13H,2,12H2,1H3,(H2,22,23,25)
InChIKeyQZYAJZVTVQDPOG-UHFFFAOYSA-N
XLogP4.96
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.91
LogP ≤ 54.96
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

methyl 2-[[4-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazol-1-yl]methyl]benzoate
CID 19344672
1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethylpyrazol-3-yl)methyl]thiourea
CID 19571902
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19397065
1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]thiourea
CID 19573232
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445864
1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19343480
1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399331
N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-4-ethylbenzenesulfonamide
CID 22204533
1-(1-benzylpyrazol-4-yl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342659
1-(1-benzylpyrazol-4-yl)-3-(4-propan-2-ylphenyl)thiourea
CID 17298835
1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-(2-ethylpyrazol-3-yl)ethyl]thiourea
CID 19415186
1-(4-ethylphenyl)-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea
CID 19343839

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-ethylphenyl)thiourea?
The IUPAC name of 1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-ethylphenyl)thiourea (CID 19343147) is 1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-ethylphenyl)thiourea.
What is the SMILES notation for 1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-ethylphenyl)thiourea?
The canonical SMILES for 1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-ethylphenyl)thiourea is CCc1ccc(NC(=S)Nc2cnn(Cc3ccccc3Cl)c2)cc1.
What is the InChIKey of 1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-ethylphenyl)thiourea?
The InChIKey is QZYAJZVTVQDPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4S/c1-2-14-7-9-16(10-8-14)22-19(25)23-17-11-21-24(13-17)12-15-5-3-4-6-18(15)20/h3-11,13H,2,12H2,1H3,(H2,22,23,25).
What are the key properties of 1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-ethylphenyl)thiourea?
1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-ethylphenyl)thiourea has a molecular weight of 370.91 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-ethylphenyl)thiourea is sourced from PubChem (CID 19343147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).