1-(3,4-dimethylphenyl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea

C17H24N4S — CID 17255242

IUPAC1-(3,4-dimethylphenyl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea
SMILESCCn1cc(C(C)NC(=S)Nc2ccc(C)c(C)c2)c(C)n1
InChIInChI=1S/C17H24N4S/c1-6-21-10-16(14(5)20-21)13(4)18-17(22)19-15-8-7-11(2)12(3)9-15/h7-10,13H,6H2,1-5H3,(H2,18,19,22)
InChIKeyGNDGROLAXKLNEB-UHFFFAOYSA-N
MW316.47 g/mol
LogP3.88
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea

1-(3,4-dimethylphenyl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea (PubChem CID 17255242) has the molecular formula C17H24N4S and a molecular weight of 316.47 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea
PubChem CID17255242
Molecular FormulaC17H24N4S
Molecular Weight316.47 g/mol
Exact Mass316.17
IUPAC Name1-(3,4-dimethylphenyl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea
SMILESCCn1cc(C(C)NC(=S)Nc2ccc(C)c(C)c2)c(C)n1
InChIInChI=1S/C17H24N4S/c1-6-21-10-16(14(5)20-21)13(4)18-17(22)19-15-8-7-11(2)12(3)9-15/h7-10,13H,6H2,1-5H3,(H2,18,19,22)
InChIKeyGNDGROLAXKLNEB-UHFFFAOYSA-N
XLogP3.88
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 53.88
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

1-(3-acetylphenyl)-3-[(1R)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea
CID 27516695
1-[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-(2-methoxyethyl)thiourea
CID 51389883
1-(1,3-benzodioxol-5-yl)-3-[(1R)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]urea
CID 970388
1-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19469197
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea
CID 19469219
1-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19469223
1-(1-ethyl-3-methylpyrazol-4-yl)-N-methylethanamine
CID 23005800
1-(3,4-dimethylphenyl)-3-[(2R)-5-methylhexan-2-yl]thiourea
CID 7943536
1-[(1R)-1-(4-bromophenyl)ethyl]-3-(3,4-dimethylphenyl)thiourea
CID 8654384
1-(3,4-dimethylphenyl)-3-[1-(4-methylphenyl)propyl]thiourea
CID 19675395
1-butyl-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]urea
CID 19414910
ethyl 4-[1-(1,3-dimethylpyrazol-4-yl)ethylcarbamothioylamino]benzoate
CID 2955199

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea (CID 17255242) is 1-(3,4-dimethylphenyl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea is CCn1cc(C(C)NC(=S)Nc2ccc(C)c(C)c2)c(C)n1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea?
The InChIKey is GNDGROLAXKLNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4S/c1-6-21-10-16(14(5)20-21)13(4)18-17(22)19-15-8-7-11(2)12(3)9-15/h7-10,13H,6H2,1-5H3,(H2,18,19,22).
What are the key properties of 1-(3,4-dimethylphenyl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea?
1-(3,4-dimethylphenyl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea has a molecular weight of 316.47 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea is sourced from PubChem (CID 17255242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).