1-(5-chloro-2-methylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea

C15H19ClN4S — CID 17283812

IUPAC1-(5-chloro-2-methylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
SMILESCc1ccc(Cl)cc1NC(=S)NCc1c(C)nn(C)c1C
InChIInChI=1S/C15H19ClN4S/c1-9-5-6-12(16)7-14(9)18-15(21)17-8-13-10(2)19-20(4)11(13)3/h5-7H,8H2,1-4H3,(H2,17,18,21)
InChIKeySHACHVSBAKMRTR-UHFFFAOYSA-N
MW322.87 g/mol
LogP3.49
Rot. Bonds3

About 1-(5-chloro-2-methylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea

1-(5-chloro-2-methylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea (PubChem CID 17283812) has the molecular formula C15H19ClN4S and a molecular weight of 322.87 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
PubChem CID17283812
Molecular FormulaC15H19ClN4S
Molecular Weight322.87 g/mol
Exact Mass322.10
IUPAC Name1-(5-chloro-2-methylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
SMILESCc1ccc(Cl)cc1NC(=S)NCc1c(C)nn(C)c1C
InChIInChI=1S/C15H19ClN4S/c1-9-5-6-12(16)7-14(9)18-15(21)17-8-13-10(2)19-20(4)11(13)3/h5-7H,8H2,1-4H3,(H2,17,18,21)
InChIKeySHACHVSBAKMRTR-UHFFFAOYSA-N
XLogP3.49
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.87
LogP ≤ 53.49
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

3-(5-chloro-2-methylphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 17297540
1-(2,3-dichlorophenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 17380759
1-(5-chloro-2-methylphenyl)-3-propylthiourea
CID 6992117
1-amino-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 79242122
N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 43050657
1-(4-chlorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 28738492
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 19324816
2-amino-4-chloro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
CID 79225523
1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 19324821
1-(5-chloro-2-methylphenyl)-3-methylthiourea
CID 2252731
1-(5-chloro-2-methylphenyl)-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677728
1-(2,5-dichlorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 79006355

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea (CID 17283812) is 1-(5-chloro-2-methylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea is Cc1ccc(Cl)cc1NC(=S)NCc1c(C)nn(C)c1C.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
The InChIKey is SHACHVSBAKMRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4S/c1-9-5-6-12(16)7-14(9)18-15(21)17-8-13-10(2)19-20(4)11(13)3/h5-7H,8H2,1-4H3,(H2,17,18,21).
What are the key properties of 1-(5-chloro-2-methylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
1-(5-chloro-2-methylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea has a molecular weight of 322.87 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 17283812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).