1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-methylthiourea

C12H13ClN4S — CID 971053

IUPAC1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-methylthiourea
SMILESCNC(=S)Nc1cccc(Cn2cc(Cl)cn2)c1
InChIInChI=1S/C12H13ClN4S/c1-14-12(18)16-11-4-2-3-9(5-11)7-17-8-10(13)6-15-17/h2-6,8H,7H2,1H3,(H2,14,16,18)
InChIKeyQAKCPULVBCZMGF-UHFFFAOYSA-N
MW280.78 g/mol
LogP2.50
Rot. Bonds3

About 1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-methylthiourea

1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-methylthiourea (PubChem CID 971053) has the molecular formula C12H13ClN4S and a molecular weight of 280.78 g/mol. Its IUPAC name is 1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-methylthiourea
PubChem CID971053
Molecular FormulaC12H13ClN4S
Molecular Weight280.78 g/mol
Exact Mass280.05
IUPAC Name1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-methylthiourea
SMILESCNC(=S)Nc1cccc(Cn2cc(Cl)cn2)c1
InChIInChI=1S/C12H13ClN4S/c1-14-12(18)16-11-4-2-3-9(5-11)7-17-8-10(13)6-15-17/h2-6,8H,7H2,1H3,(H2,14,16,18)
InChIKeyQAKCPULVBCZMGF-UHFFFAOYSA-N
XLogP2.50
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 52.50
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

N-(4-sec-butylphenyl)-N'-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]thiourea
CID 2957739
5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-4-(4-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 752855
1-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-3-phenylthiourea
CID 6878515
N-(3-chloro-2-methylphenyl)-N'-[(1-ethyl-1H-pyrazol-4-yl)methyl]thiourea
CID 970584
N-(2-methyl-2H-indazol-5-yl)thiourea
CID 1491257
N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N'-1-naphthylthiourea
CID 2171105
N-(4-chlorobenzyl)-4-methyl-1H-pyrazole-1-carbothioamide
CID 970944
N-[2-(4-bromo-1H-pyrazol-1-yl)ethyl]-N'-(4-sec-butylphenyl)thiourea
CID 2957073
3-(1H-pyrazol-1-ylmethyl)aniline
CID 6485349
1-(2-Fluoro-5-methylphenyl)-3-(3-pyrazol-1-ylpropyl)urea
CID 47032421
(4-(4-Chloro-1H-pyrazol-1-yl)phenyl)methanamine
CID 19576679
1-methyl-N-[(3-methylphenyl)carbamothioyl]pyrazole-4-carboxamide
CID 76329757

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-methylthiourea?
The IUPAC name of 1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-methylthiourea (CID 971053) is 1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-methylthiourea.
What is the SMILES notation for 1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-methylthiourea?
The canonical SMILES for 1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-methylthiourea is CNC(=S)Nc1cccc(Cn2cc(Cl)cn2)c1.
What is the InChIKey of 1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-methylthiourea?
The InChIKey is QAKCPULVBCZMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4S/c1-14-12(18)16-11-4-2-3-9(5-11)7-17-8-10(13)6-15-17/h2-6,8H,7H2,1H3,(H2,14,16,18).
What are the key properties of 1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-methylthiourea?
1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-methylthiourea has a molecular weight of 280.78 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-3-methylthiourea is sourced from PubChem (CID 971053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).