1-(4-butylphenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)thiourea

C17H24N4S — CID 17283336

IUPAC1-(4-butylphenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)thiourea
SMILESCCCCc1ccc(NC(=S)Nc2cn(CC)nc2C)cc1
InChIInChI=1S/C17H24N4S/c1-4-6-7-14-8-10-15(11-9-14)18-17(22)19-16-12-21(5-2)20-13(16)3/h8-12H,4-7H2,1-3H3,(H2,18,19,22)
InChIKeyDNOWLUJSQFYDPH-UHFFFAOYSA-N
MW316.47 g/mol
LogP4.36
Rot. Bonds6

About 1-(4-butylphenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)thiourea

1-(4-butylphenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)thiourea (PubChem CID 17283336) has the molecular formula C17H24N4S and a molecular weight of 316.47 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)thiourea.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)thiourea
PubChem CID17283336
Molecular FormulaC17H24N4S
Molecular Weight316.47 g/mol
Exact Mass316.17
IUPAC Name1-(4-butylphenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)thiourea
SMILESCCCCc1ccc(NC(=S)Nc2cn(CC)nc2C)cc1
InChIInChI=1S/C17H24N4S/c1-4-6-7-14-8-10-15(11-9-14)18-17(22)19-16-12-21(5-2)20-13(16)3/h8-12H,4-7H2,1-3H3,(H2,18,19,22)
InChIKeyDNOWLUJSQFYDPH-UHFFFAOYSA-N
XLogP4.36
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 54.36
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-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(4-methylphenyl)thiourea
CID 19324930
1-(4-butylphenyl)-3-(5-methyl-2-pyridinyl)thiourea
CID 8017252
1-(4-butylphenyl)-3-(5-methyl-1,2-oxazol-3-yl)thiourea
CID 19686941
2-[4-[(4-butylphenyl)carbamothioylamino]phenyl]acetic acid
CID 19649094
1-(4-butylphenyl)-3-(3,5-difluorophenyl)thiourea
CID 53488849
2-[(4-butylphenyl)carbamothioylamino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 8564466
1-(4-butylphenyl)-3-(dimethylamino)thiourea
CID 8626030
methyl 3-[(4-butylphenyl)carbamothioylamino]thiophene-2-carboxylate
CID 17298675
1-(4-butylphenyl)-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea
CID 8618159
1-[3-(4-bromopyrazol-1-yl)propyl]-3-(4-butylphenyl)thiourea
CID 17300468
N-[(4-butylphenyl)carbamothioyl]propanamide
CID 4281226
1-(1,3-dimethylpyrazol-4-yl)-3-(4-ethoxyphenyl)thiourea
CID 4776356

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)thiourea?
The IUPAC name of 1-(4-butylphenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)thiourea (CID 17283336) is 1-(4-butylphenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)thiourea.
What is the SMILES notation for 1-(4-butylphenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)thiourea?
The canonical SMILES for 1-(4-butylphenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)thiourea is CCCCc1ccc(NC(=S)Nc2cn(CC)nc2C)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)thiourea?
The InChIKey is DNOWLUJSQFYDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4S/c1-4-6-7-14-8-10-15(11-9-14)18-17(22)19-16-12-21(5-2)20-13(16)3/h8-12H,4-7H2,1-3H3,(H2,18,19,22).
What are the key properties of 1-(4-butylphenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)thiourea?
1-(4-butylphenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)thiourea has a molecular weight of 316.47 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-(1-ethyl-3-methylpyrazol-4-yl)thiourea is sourced from PubChem (CID 17283336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).