1-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-3-(3-methylsulfanylpropyl)urea

C12H22N4OS — CID 97069198

IUPAC1-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-3-(3-methylsulfanylpropyl)urea
SMILESCSCCCNC(=O)N[C@H](C)Cc1cc(C)[nH]n1
InChIInChI=1S/C12H22N4OS/c1-9(7-11-8-10(2)15-16-11)14-12(17)13-5-4-6-18-3/h8-9H,4-7H2,1-3H3,(H,15,16)(H2,13,14,17)/t9-/m1/s1
InChIKeyCFCLTOMXRCLCLO-SECBINFHSA-N
MW270.40 g/mol
LogP1.70
Rot. Bonds7

About 1-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-3-(3-methylsulfanylpropyl)urea

1-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-3-(3-methylsulfanylpropyl)urea (PubChem CID 97069198) has the molecular formula C12H22N4OS and a molecular weight of 270.40 g/mol. Its IUPAC name is 1-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-3-(3-methylsulfanylpropyl)urea.

Molecular Properties

Compound Name1-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-3-(3-methylsulfanylpropyl)urea
PubChem CID97069198
Molecular FormulaC12H22N4OS
Molecular Weight270.40 g/mol
Exact Mass270.15
IUPAC Name1-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-3-(3-methylsulfanylpropyl)urea
SMILESCSCCCNC(=O)N[C@H](C)Cc1cc(C)[nH]n1
InChIInChI=1S/C12H22N4OS/c1-9(7-11-8-10(2)15-16-11)14-12(17)13-5-4-6-18-3/h8-9H,4-7H2,1-3H3,(H,15,16)(H2,13,14,17)/t9-/m1/s1
InChIKeyCFCLTOMXRCLCLO-SECBINFHSA-N
XLogP1.70
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-3-(3-methylsulfanylpropyl)urea?
The IUPAC name of 1-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-3-(3-methylsulfanylpropyl)urea (CID 97069198) is 1-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-3-(3-methylsulfanylpropyl)urea.
What is the SMILES notation for 1-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-3-(3-methylsulfanylpropyl)urea?
The canonical SMILES for 1-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-3-(3-methylsulfanylpropyl)urea is CSCCCNC(=O)N[C@H](C)Cc1cc(C)[nH]n1.
What is the InChIKey of 1-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-3-(3-methylsulfanylpropyl)urea?
The InChIKey is CFCLTOMXRCLCLO-SECBINFHSA-N. The full InChI is InChI=1S/C12H22N4OS/c1-9(7-11-8-10(2)15-16-11)14-12(17)13-5-4-6-18-3/h8-9H,4-7H2,1-3H3,(H,15,16)(H2,13,14,17)/t9-/m1/s1.
What are the key properties of 1-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-3-(3-methylsulfanylpropyl)urea?
1-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-3-(3-methylsulfanylpropyl)urea has a molecular weight of 270.40 g/mol, XLogP of 1.70, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-3-(3-methylsulfanylpropyl)urea is sourced from PubChem (CID 97069198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).