1-(3-cyclohexylsulfanylpropyl)-3-(1,3-dimethylpyrazol-4-yl)urea

C15H26N4OS — CID 74249616

IUPAC1-(3-cyclohexylsulfanylpropyl)-3-(1,3-dimethylpyrazol-4-yl)urea
SMILESCc1nn(C)cc1NC(=O)NCCCSC1CCCCC1
InChIInChI=1S/C15H26N4OS/c1-12-14(11-19(2)18-12)17-15(20)16-9-6-10-21-13-7-4-3-5-8-13/h11,13H,3-10H2,1-2H3,(H2,16,17,20)
InChIKeyQRKCTPMIJWQINL-UHFFFAOYSA-N
MW310.47 g/mol
LogP3.31
Rot. Bonds6

About 1-(3-cyclohexylsulfanylpropyl)-3-(1,3-dimethylpyrazol-4-yl)urea

1-(3-cyclohexylsulfanylpropyl)-3-(1,3-dimethylpyrazol-4-yl)urea (PubChem CID 74249616) has the molecular formula C15H26N4OS and a molecular weight of 310.47 g/mol. Its IUPAC name is 1-(3-cyclohexylsulfanylpropyl)-3-(1,3-dimethylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-(3-cyclohexylsulfanylpropyl)-3-(1,3-dimethylpyrazol-4-yl)urea
PubChem CID74249616
Molecular FormulaC15H26N4OS
Molecular Weight310.47 g/mol
Exact Mass310.18
IUPAC Name1-(3-cyclohexylsulfanylpropyl)-3-(1,3-dimethylpyrazol-4-yl)urea
SMILESCc1nn(C)cc1NC(=O)NCCCSC1CCCCC1
InChIInChI=1S/C15H26N4OS/c1-12-14(11-19(2)18-12)17-15(20)16-9-6-10-21-13-7-4-3-5-8-13/h11,13H,3-10H2,1-2H3,(H2,16,17,20)
InChIKeyQRKCTPMIJWQINL-UHFFFAOYSA-N
XLogP3.31
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.47
LogP ≤ 53.31
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-(3-cyclohexylsulfanylpropyl)-3-(1,3-dimethylpyrazol-4-yl)urea?
The IUPAC name of 1-(3-cyclohexylsulfanylpropyl)-3-(1,3-dimethylpyrazol-4-yl)urea (CID 74249616) is 1-(3-cyclohexylsulfanylpropyl)-3-(1,3-dimethylpyrazol-4-yl)urea.
What is the SMILES notation for 1-(3-cyclohexylsulfanylpropyl)-3-(1,3-dimethylpyrazol-4-yl)urea?
The canonical SMILES for 1-(3-cyclohexylsulfanylpropyl)-3-(1,3-dimethylpyrazol-4-yl)urea is Cc1nn(C)cc1NC(=O)NCCCSC1CCCCC1.
What is the InChIKey of 1-(3-cyclohexylsulfanylpropyl)-3-(1,3-dimethylpyrazol-4-yl)urea?
The InChIKey is QRKCTPMIJWQINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4OS/c1-12-14(11-19(2)18-12)17-15(20)16-9-6-10-21-13-7-4-3-5-8-13/h11,13H,3-10H2,1-2H3,(H2,16,17,20).
What are the key properties of 1-(3-cyclohexylsulfanylpropyl)-3-(1,3-dimethylpyrazol-4-yl)urea?
1-(3-cyclohexylsulfanylpropyl)-3-(1,3-dimethylpyrazol-4-yl)urea has a molecular weight of 310.47 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexylsulfanylpropyl)-3-(1,3-dimethylpyrazol-4-yl)urea is sourced from PubChem (CID 74249616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).