1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea

C17H19ClN6S — CID 19333435

IUPAC1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea
SMILESCc1cc(CNC(=S)Nc2ccn(Cc3ccccc3Cl)n2)nn1C
InChIInChI=1S/C17H19ClN6S/c1-12-9-14(21-23(12)2)10-19-17(25)20-16-7-8-24(22-16)11-13-5-3-4-6-15(13)18/h3-9H,10-11H2,1-2H3,(H2,19,20,22,25)
InChIKeyZSVKYXRUMMCRGI-UHFFFAOYSA-N
MW374.90 g/mol
LogP3.11
Rot. Bonds5

About 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea

1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea (PubChem CID 19333435) has the molecular formula C17H19ClN6S and a molecular weight of 374.90 g/mol. Its IUPAC name is 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea
PubChem CID19333435
Molecular FormulaC17H19ClN6S
Molecular Weight374.90 g/mol
Exact Mass374.11
IUPAC Name1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea
SMILESCc1cc(CNC(=S)Nc2ccn(Cc3ccccc3Cl)n2)nn1C
InChIInChI=1S/C17H19ClN6S/c1-12-9-14(21-23(12)2)10-19-17(25)20-16-7-8-24(22-16)11-13-5-3-4-6-15(13)18/h3-9H,10-11H2,1-2H3,(H2,19,20,22,25)
InChIKeyZSVKYXRUMMCRGI-UHFFFAOYSA-N
XLogP3.11
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.90
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19327034
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
CID 19395134
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]thiourea
CID 19324866
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methylphenyl)thiourea
CID 19395113
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]thiourea
CID 19414904
1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19333408
1-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 19324796
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19395136
1-benzyl-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea
CID 17380994
1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea
CID 19324920
1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19571960
1-(1-benzylpyrazol-4-yl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea
CID 19333434

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea?
The IUPAC name of 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea (CID 19333435) is 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea.
What is the SMILES notation for 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea?
The canonical SMILES for 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea is Cc1cc(CNC(=S)Nc2ccn(Cc3ccccc3Cl)n2)nn1C.
What is the InChIKey of 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea?
The InChIKey is ZSVKYXRUMMCRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN6S/c1-12-9-14(21-23(12)2)10-19-17(25)20-16-7-8-24(22-16)11-13-5-3-4-6-15(13)18/h3-9H,10-11H2,1-2H3,(H2,19,20,22,25).
What are the key properties of 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea?
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea has a molecular weight of 374.90 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea is sourced from PubChem (CID 19333435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).