1-[1-[(1S)-1-cyclopropylethyl]-4-methylpyrazol-5-yl]-3-(2-propan-2-ylsulfanylethyl)urea

C15H26N4OS — CID 125158154

IUPAC1-[1-[(1S)-1-cyclopropylethyl]-4-methylpyrazol-5-yl]-3-(2-propan-2-ylsulfanylethyl)urea
SMILESCc1cnn([C@@H](C)C2CC2)c1NC(=O)NCCSC(C)C
InChIInChI=1S/C15H26N4OS/c1-10(2)21-8-7-16-15(20)18-14-11(3)9-17-19(14)12(4)13-5-6-13/h9-10,12-13H,5-8H2,1-4H3,(H2,16,18,20)/t12-/m0/s1
InChIKeyIJZQXJCEJVKBAW-LBPRGKRZSA-N
MW310.47 g/mol
LogP3.43
Rot. Bonds7

About 1-[1-[(1S)-1-cyclopropylethyl]-4-methylpyrazol-5-yl]-3-(2-propan-2-ylsulfanylethyl)urea

1-[1-[(1S)-1-cyclopropylethyl]-4-methylpyrazol-5-yl]-3-(2-propan-2-ylsulfanylethyl)urea (PubChem CID 125158154) has the molecular formula C15H26N4OS and a molecular weight of 310.47 g/mol. Its IUPAC name is 1-[1-[(1S)-1-cyclopropylethyl]-4-methylpyrazol-5-yl]-3-(2-propan-2-ylsulfanylethyl)urea.

Molecular Properties

Compound Name1-[1-[(1S)-1-cyclopropylethyl]-4-methylpyrazol-5-yl]-3-(2-propan-2-ylsulfanylethyl)urea
PubChem CID125158154
Molecular FormulaC15H26N4OS
Molecular Weight310.47 g/mol
Exact Mass310.18
IUPAC Name1-[1-[(1S)-1-cyclopropylethyl]-4-methylpyrazol-5-yl]-3-(2-propan-2-ylsulfanylethyl)urea
SMILESCc1cnn([C@@H](C)C2CC2)c1NC(=O)NCCSC(C)C
InChIInChI=1S/C15H26N4OS/c1-10(2)21-8-7-16-15(20)18-14-11(3)9-17-19(14)12(4)13-5-6-13/h9-10,12-13H,5-8H2,1-4H3,(H2,16,18,20)/t12-/m0/s1
InChIKeyIJZQXJCEJVKBAW-LBPRGKRZSA-N
XLogP3.43
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.47
LogP ≤ 53.43
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-[1-[(1S)-1-cyclopropylethyl]-4-methylpyrazol-5-yl]-3-(2-propan-2-ylsulfanylethyl)urea?
The IUPAC name of 1-[1-[(1S)-1-cyclopropylethyl]-4-methylpyrazol-5-yl]-3-(2-propan-2-ylsulfanylethyl)urea (CID 125158154) is 1-[1-[(1S)-1-cyclopropylethyl]-4-methylpyrazol-5-yl]-3-(2-propan-2-ylsulfanylethyl)urea.
What is the SMILES notation for 1-[1-[(1S)-1-cyclopropylethyl]-4-methylpyrazol-5-yl]-3-(2-propan-2-ylsulfanylethyl)urea?
The canonical SMILES for 1-[1-[(1S)-1-cyclopropylethyl]-4-methylpyrazol-5-yl]-3-(2-propan-2-ylsulfanylethyl)urea is Cc1cnn([C@@H](C)C2CC2)c1NC(=O)NCCSC(C)C.
What is the InChIKey of 1-[1-[(1S)-1-cyclopropylethyl]-4-methylpyrazol-5-yl]-3-(2-propan-2-ylsulfanylethyl)urea?
The InChIKey is IJZQXJCEJVKBAW-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H26N4OS/c1-10(2)21-8-7-16-15(20)18-14-11(3)9-17-19(14)12(4)13-5-6-13/h9-10,12-13H,5-8H2,1-4H3,(H2,16,18,20)/t12-/m0/s1.
What are the key properties of 1-[1-[(1S)-1-cyclopropylethyl]-4-methylpyrazol-5-yl]-3-(2-propan-2-ylsulfanylethyl)urea?
1-[1-[(1S)-1-cyclopropylethyl]-4-methylpyrazol-5-yl]-3-(2-propan-2-ylsulfanylethyl)urea has a molecular weight of 310.47 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1S)-1-cyclopropylethyl]-4-methylpyrazol-5-yl]-3-(2-propan-2-ylsulfanylethyl)urea is sourced from PubChem (CID 125158154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).