1-(3-chloro-2-methylphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]thiourea

C14H17ClN4S — CID 970584

IUPAC1-(3-chloro-2-methylphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
SMILESCCn1cc(CNC(=S)Nc2cccc(Cl)c2C)cn1
InChIInChI=1S/C14H17ClN4S/c1-3-19-9-11(8-17-19)7-16-14(20)18-13-6-4-5-12(15)10(13)2/h4-6,8-9H,3,7H2,1-2H3,(H2,16,18,20)
InChIKeyOQFMVPSCMABSPP-UHFFFAOYSA-N
MW308.84 g/mol
LogP3.35
Rot. Bonds4

About 1-(3-chloro-2-methylphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]thiourea

1-(3-chloro-2-methylphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]thiourea (PubChem CID 970584) has the molecular formula C14H17ClN4S and a molecular weight of 308.84 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
PubChem CID970584
Molecular FormulaC14H17ClN4S
Molecular Weight308.84 g/mol
Exact Mass308.09
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
SMILESCCn1cc(CNC(=S)Nc2cccc(Cl)c2C)cn1
InChIInChI=1S/C14H17ClN4S/c1-3-19-9-11(8-17-19)7-16-14(20)18-13-6-4-5-12(15)10(13)2/h4-6,8-9H,3,7H2,1-2H3,(H2,16,18,20)
InChIKeyOQFMVPSCMABSPP-UHFFFAOYSA-N
XLogP3.35
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.84
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]thiourea (CID 970584) is 1-(3-chloro-2-methylphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]thiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]thiourea is CCn1cc(CNC(=S)Nc2cccc(Cl)c2C)cn1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]thiourea?
The InChIKey is OQFMVPSCMABSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4S/c1-3-19-9-11(8-17-19)7-16-14(20)18-13-6-4-5-12(15)10(13)2/h4-6,8-9H,3,7H2,1-2H3,(H2,16,18,20).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]thiourea?
1-(3-chloro-2-methylphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]thiourea has a molecular weight of 308.84 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 970584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).