1-(5-chloro-2-methoxyphenyl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)thiourea

C15H19ClN4OS — CID 970116

IUPAC1-(5-chloro-2-methoxyphenyl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)thiourea
SMILESCCn1nc(C)c(NC(=S)Nc2cc(Cl)ccc2OC)c1C
InChIInChI=1S/C15H19ClN4OS/c1-5-20-10(3)14(9(2)19-20)18-15(22)17-12-8-11(16)6-7-13(12)21-4/h6-8H,5H2,1-4H3,(H2,17,18,22)
InChIKeyLQIOLXNHXPOXGU-UHFFFAOYSA-N
MW338.86 g/mol
LogP3.99
Rot. Bonds4

About 1-(5-chloro-2-methoxyphenyl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)thiourea

1-(5-chloro-2-methoxyphenyl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)thiourea (PubChem CID 970116) has the molecular formula C15H19ClN4OS and a molecular weight of 338.86 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)thiourea
PubChem CID970116
Molecular FormulaC15H19ClN4OS
Molecular Weight338.86 g/mol
Exact Mass338.10
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)thiourea
SMILESCCn1nc(C)c(NC(=S)Nc2cc(Cl)ccc2OC)c1C
InChIInChI=1S/C15H19ClN4OS/c1-5-20-10(3)14(9(2)19-20)18-15(22)17-12-8-11(16)6-7-13(12)21-4/h6-8H,5H2,1-4H3,(H2,17,18,22)
InChIKeyLQIOLXNHXPOXGU-UHFFFAOYSA-N
XLogP3.99
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.86
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(5-chloro-2-methoxyphenyl)thiourea
CID 19679209
4-[(5-chloro-2-methoxyphenyl)carbamothioylamino]-1-ethylpyrazole-5-carboxamide
CID 17299149
1-(5-chloro-2-methylphenyl)-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677808
1-(2,5-dimethoxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
CID 17283631
1-(5-chloro-2-methylphenyl)-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677728
1-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,5-dichlorophenyl)thiourea
CID 19344582
1-(2,5-dichlorophenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342464
1-(5-chloro-2-methoxyphenyl)-3-(3,5-dichlorophenyl)thiourea
CID 5197935
1-(5-chloro-2-methoxyphenyl)-3-(2-ethyl-5-methylpyrazol-3-yl)urea
CID 39853453
1-(5-chloro-2-methylphenyl)-3-(2-methoxy-5-methylphenyl)thiourea
CID 17283684
1-(5-chloro-2-methylphenyl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677886
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19447739

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)thiourea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)thiourea (CID 970116) is 1-(5-chloro-2-methoxyphenyl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)thiourea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)thiourea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)thiourea is CCn1nc(C)c(NC(=S)Nc2cc(Cl)ccc2OC)c1C.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)thiourea?
The InChIKey is LQIOLXNHXPOXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4OS/c1-5-20-10(3)14(9(2)19-20)18-15(22)17-12-8-11(16)6-7-13(12)21-4/h6-8H,5H2,1-4H3,(H2,17,18,22).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)thiourea?
1-(5-chloro-2-methoxyphenyl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)thiourea has a molecular weight of 338.86 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)thiourea is sourced from PubChem (CID 970116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).