1-[(4-chlorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea

C13H15ClN4S — CID 971000

IUPAC1-[(4-chlorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea
SMILESCn1cc(CNC(=S)NCc2ccc(Cl)cc2)cn1
InChIInChI=1S/C13H15ClN4S/c1-18-9-11(8-17-18)7-16-13(19)15-6-10-2-4-12(14)5-3-10/h2-5,8-9H,6-7H2,1H3,(H2,15,16,19)
InChIKeyWNXTYQPNZRRQFN-UHFFFAOYSA-N
MW294.81 g/mol
LogP2.24
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea

1-[(4-chlorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea (PubChem CID 971000) has the molecular formula C13H15ClN4S and a molecular weight of 294.81 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea
PubChem CID971000
Molecular FormulaC13H15ClN4S
Molecular Weight294.81 g/mol
Exact Mass294.07
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea
SMILESCn1cc(CNC(=S)NCc2ccc(Cl)cc2)cn1
InChIInChI=1S/C13H15ClN4S/c1-18-9-11(8-17-18)7-16-13(19)15-6-10-2-4-12(14)5-3-10/h2-5,8-9H,6-7H2,1H3,(H2,15,16,19)
InChIKeyWNXTYQPNZRRQFN-UHFFFAOYSA-N
XLogP2.24
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 ≤ 52.24
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

4-methyl-N-(2-phenylethyl)-1H-pyrazole-1-carbothioamide
CID 978115
N-(3-chloro-2-methylphenyl)-N'-[(1-ethyl-1H-pyrazol-4-yl)methyl]thiourea
CID 970584
N-(4-chlorobenzyl)-4-methyl-1H-pyrazole-1-carbothioamide
CID 970944
4-bromo-1-[(4-chlorophenyl)methyl]-1H-pyrazole
CID 61029932
N-[(2-chloro-4-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
CID 56780207
1-(4-chlorophenyl)-N-methyl-N-[methyl-[(1-methylpyrazol-4-yl)methyl]sulfamoyl]methanamine
CID 72008350
N-{3-[(4-Chloro-1H-pyrazol-1-YL)methyl]phenyl}-N'-methylthiourea
CID 971053
(4-Chloro-3-fluorophenyl)(1-methyl-1H-pyrazol-4-yl)methanamine
CID 68294236
(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methanamine
CID 68294501
(4-Chloro-3-fluorophenyl)-(1-ethylpyrazol-4-yl)methanamine
CID 71247689
(R)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methanamine
CID 118021216
1-(4-chlorobenzyl)-3-[4-(1H-pyrazol-1-yl)benzyl]thiourea
CID 1295653

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea (CID 971000) is 1-[(4-chlorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea is Cn1cc(CNC(=S)NCc2ccc(Cl)cc2)cn1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea?
The InChIKey is WNXTYQPNZRRQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4S/c1-18-9-11(8-17-18)7-16-13(19)15-6-10-2-4-12(14)5-3-10/h2-5,8-9H,6-7H2,1H3,(H2,15,16,19).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea?
1-[(4-chlorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea has a molecular weight of 294.81 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 971000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).