1-[2-[(1S)-1-cyclopropylethyl]-5-methylpyrazol-3-yl]-3-(3-methylsulfanylpropyl)urea

C14H24N4OS — CID 97273514

IUPAC1-[2-[(1S)-1-cyclopropylethyl]-5-methylpyrazol-3-yl]-3-(3-methylsulfanylpropyl)urea
SMILESCSCCCNC(=O)Nc1cc(C)nn1[C@@H](C)C1CC1
InChIInChI=1S/C14H24N4OS/c1-10-9-13(16-14(19)15-7-4-8-20-3)18(17-10)11(2)12-5-6-12/h9,11-12H,4-8H2,1-3H3,(H2,15,16,19)/t11-/m0/s1
InChIKeyHTJMTMJCUQKLAT-NSHDSACASA-N
MW296.44 g/mol
LogP3.04
Rot. Bonds7

About 1-[2-[(1S)-1-cyclopropylethyl]-5-methylpyrazol-3-yl]-3-(3-methylsulfanylpropyl)urea

1-[2-[(1S)-1-cyclopropylethyl]-5-methylpyrazol-3-yl]-3-(3-methylsulfanylpropyl)urea (PubChem CID 97273514) has the molecular formula C14H24N4OS and a molecular weight of 296.44 g/mol. Its IUPAC name is 1-[2-[(1S)-1-cyclopropylethyl]-5-methylpyrazol-3-yl]-3-(3-methylsulfanylpropyl)urea.

Molecular Properties

Compound Name1-[2-[(1S)-1-cyclopropylethyl]-5-methylpyrazol-3-yl]-3-(3-methylsulfanylpropyl)urea
PubChem CID97273514
Molecular FormulaC14H24N4OS
Molecular Weight296.44 g/mol
Exact Mass296.17
IUPAC Name1-[2-[(1S)-1-cyclopropylethyl]-5-methylpyrazol-3-yl]-3-(3-methylsulfanylpropyl)urea
SMILESCSCCCNC(=O)Nc1cc(C)nn1[C@@H](C)C1CC1
InChIInChI=1S/C14H24N4OS/c1-10-9-13(16-14(19)15-7-4-8-20-3)18(17-10)11(2)12-5-6-12/h9,11-12H,4-8H2,1-3H3,(H2,15,16,19)/t11-/m0/s1
InChIKeyHTJMTMJCUQKLAT-NSHDSACASA-N
XLogP3.04
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1S)-1-cyclopropylethyl]-5-methylpyrazol-3-yl]-3-(3-methylsulfanylpropyl)urea?
The IUPAC name of 1-[2-[(1S)-1-cyclopropylethyl]-5-methylpyrazol-3-yl]-3-(3-methylsulfanylpropyl)urea (CID 97273514) is 1-[2-[(1S)-1-cyclopropylethyl]-5-methylpyrazol-3-yl]-3-(3-methylsulfanylpropyl)urea.
What is the SMILES notation for 1-[2-[(1S)-1-cyclopropylethyl]-5-methylpyrazol-3-yl]-3-(3-methylsulfanylpropyl)urea?
The canonical SMILES for 1-[2-[(1S)-1-cyclopropylethyl]-5-methylpyrazol-3-yl]-3-(3-methylsulfanylpropyl)urea is CSCCCNC(=O)Nc1cc(C)nn1[C@@H](C)C1CC1.
What is the InChIKey of 1-[2-[(1S)-1-cyclopropylethyl]-5-methylpyrazol-3-yl]-3-(3-methylsulfanylpropyl)urea?
The InChIKey is HTJMTMJCUQKLAT-NSHDSACASA-N. The full InChI is InChI=1S/C14H24N4OS/c1-10-9-13(16-14(19)15-7-4-8-20-3)18(17-10)11(2)12-5-6-12/h9,11-12H,4-8H2,1-3H3,(H2,15,16,19)/t11-/m0/s1.
What are the key properties of 1-[2-[(1S)-1-cyclopropylethyl]-5-methylpyrazol-3-yl]-3-(3-methylsulfanylpropyl)urea?
1-[2-[(1S)-1-cyclopropylethyl]-5-methylpyrazol-3-yl]-3-(3-methylsulfanylpropyl)urea has a molecular weight of 296.44 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1S)-1-cyclopropylethyl]-5-methylpyrazol-3-yl]-3-(3-methylsulfanylpropyl)urea is sourced from PubChem (CID 97273514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).