1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-(3-methylsulfanylphenyl)urea

C17H24N4OS — CID 72919468

IUPAC1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)N(C)Cc2cc(C(C)(C)C)n[nH]2)c1
InChIInChI=1S/C17H24N4OS/c1-17(2,3)15-10-13(19-20-15)11-21(4)16(22)18-12-7-6-8-14(9-12)23-5/h6-10H,11H2,1-5H3,(H,18,22)(H,19,20)
InChIKeyPVOMXXGQTORHLB-UHFFFAOYSA-N
MW332.47 g/mol
LogP4.09
Rot. Bonds4

About 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-(3-methylsulfanylphenyl)urea

1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-(3-methylsulfanylphenyl)urea (PubChem CID 72919468) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-(3-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-(3-methylsulfanylphenyl)urea
PubChem CID72919468
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)N(C)Cc2cc(C(C)(C)C)n[nH]2)c1
InChIInChI=1S/C17H24N4OS/c1-17(2,3)15-10-13(19-20-15)11-21(4)16(22)18-12-7-6-8-14(9-12)23-5/h6-10H,11H2,1-5H3,(H,18,22)(H,19,20)
InChIKeyPVOMXXGQTORHLB-UHFFFAOYSA-N
XLogP4.09
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-(3-pyrazol-1-ylphenyl)urea
CID 74233918
4-[methyl-[(3-methylsulfanylphenyl)carbamoyl]amino]butanoic acid
CID 43329736
1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-[4-(5-methyltetrazol-1-yl)phenyl]urea
CID 118772140
1-methyl-3-(3-methylsulfanylphenyl)-1-[(2-oxo-1H-quinolin-4-yl)methyl]urea
CID 50749451
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methyl-3-(3-methylsulfanylphenyl)urea
CID 118793922
1-methyl-3-(3-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]urea
CID 27868795
1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-(3-pyrrol-1-ylpropyl)urea
CID 122563299
3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl-methylamino]propanoic acid
CID 120586281
1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-3-[3-(diethylaminomethyl)phenyl]-1-methylurea
CID 72861499
N-(3-methylsulfanylphenyl)-2-sulfanylacetamide
CID 54336720
3-(3-methylsulfanylphenyl)-1,1-bis(pyridin-2-ylmethyl)urea
CID 23820633
3-amino-N-(3-methylsulfanylphenyl)-1H-1,2,4-triazole-5-carboxamide
CID 62806279

Frequently Asked Questions

What is the IUPAC name of 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-(3-methylsulfanylphenyl)urea?
The IUPAC name of 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-(3-methylsulfanylphenyl)urea (CID 72919468) is 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-(3-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-(3-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-(3-methylsulfanylphenyl)urea is CSc1cccc(NC(=O)N(C)Cc2cc(C(C)(C)C)n[nH]2)c1.
What is the InChIKey of 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-(3-methylsulfanylphenyl)urea?
The InChIKey is PVOMXXGQTORHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-17(2,3)15-10-13(19-20-15)11-21(4)16(22)18-12-7-6-8-14(9-12)23-5/h6-10H,11H2,1-5H3,(H,18,22)(H,19,20).
What are the key properties of 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-(3-methylsulfanylphenyl)urea?
1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-(3-methylsulfanylphenyl)urea has a molecular weight of 332.47 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-methyl-3-(3-methylsulfanylphenyl)urea is sourced from PubChem (CID 72919468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).