1-butyl-3-(1-carbamothioyl-4-methylcyclohexyl)urea

C13H25N3OS — CID 61122223

IUPAC1-butyl-3-(1-carbamothioyl-4-methylcyclohexyl)urea
SMILESCCCCNC(=O)NC1(C(N)=S)CCC(C)CC1
InChIInChI=1S/C13H25N3OS/c1-3-4-9-15-12(17)16-13(11(14)18)7-5-10(2)6-8-13/h10H,3-9H2,1-2H3,(H2,14,18)(H2,15,16,17)
InChIKeyXAPJISBUSFJVEF-UHFFFAOYSA-N
MW271.43 g/mol
LogP2.32
Rot. Bonds5

About 1-butyl-3-(1-carbamothioyl-4-methylcyclohexyl)urea

1-butyl-3-(1-carbamothioyl-4-methylcyclohexyl)urea (PubChem CID 61122223) has the molecular formula C13H25N3OS and a molecular weight of 271.43 g/mol. Its IUPAC name is 1-butyl-3-(1-carbamothioyl-4-methylcyclohexyl)urea.

Molecular Properties

Compound Name1-butyl-3-(1-carbamothioyl-4-methylcyclohexyl)urea
PubChem CID61122223
Molecular FormulaC13H25N3OS
Molecular Weight271.43 g/mol
Exact Mass271.17
IUPAC Name1-butyl-3-(1-carbamothioyl-4-methylcyclohexyl)urea
SMILESCCCCNC(=O)NC1(C(N)=S)CCC(C)CC1
InChIInChI=1S/C13H25N3OS/c1-3-4-9-15-12(17)16-13(11(14)18)7-5-10(2)6-8-13/h10H,3-9H2,1-2H3,(H2,14,18)(H2,15,16,17)
InChIKeyXAPJISBUSFJVEF-UHFFFAOYSA-N
XLogP2.32
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(1-carbamothioyl-4-methylcyclohexyl)urea?
The IUPAC name of 1-butyl-3-(1-carbamothioyl-4-methylcyclohexyl)urea (CID 61122223) is 1-butyl-3-(1-carbamothioyl-4-methylcyclohexyl)urea.
What is the SMILES notation for 1-butyl-3-(1-carbamothioyl-4-methylcyclohexyl)urea?
The canonical SMILES for 1-butyl-3-(1-carbamothioyl-4-methylcyclohexyl)urea is CCCCNC(=O)NC1(C(N)=S)CCC(C)CC1.
What is the InChIKey of 1-butyl-3-(1-carbamothioyl-4-methylcyclohexyl)urea?
The InChIKey is XAPJISBUSFJVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS/c1-3-4-9-15-12(17)16-13(11(14)18)7-5-10(2)6-8-13/h10H,3-9H2,1-2H3,(H2,14,18)(H2,15,16,17).
What are the key properties of 1-butyl-3-(1-carbamothioyl-4-methylcyclohexyl)urea?
1-butyl-3-(1-carbamothioyl-4-methylcyclohexyl)urea has a molecular weight of 271.43 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(1-carbamothioyl-4-methylcyclohexyl)urea is sourced from PubChem (CID 61122223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).