1-benzyl-3-(cyclohexylcarbamothioyl)urea

C15H21N3OS — CID 134871380

IUPAC1-benzyl-3-(cyclohexylcarbamothioyl)urea
SMILESO=C(NCc1ccccc1)NC(=S)NC1CCCCC1
InChIInChI=1S/C15H21N3OS/c19-14(16-11-12-7-3-1-4-8-12)18-15(20)17-13-9-5-2-6-10-13/h1,3-4,7-8,13H,2,5-6,9-11H2,(H3,16,17,18,19,20)
InChIKeyKIJDPCRZIOXGRD-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.69
Rot. Bonds3

About 1-benzyl-3-(cyclohexylcarbamothioyl)urea

1-benzyl-3-(cyclohexylcarbamothioyl)urea (PubChem CID 134871380) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 1-benzyl-3-(cyclohexylcarbamothioyl)urea.

Molecular Properties

Compound Name1-benzyl-3-(cyclohexylcarbamothioyl)urea
PubChem CID134871380
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name1-benzyl-3-(cyclohexylcarbamothioyl)urea
SMILESO=C(NCc1ccccc1)NC(=S)NC1CCCCC1
InChIInChI=1S/C15H21N3OS/c19-14(16-11-12-7-3-1-4-8-12)18-15(20)17-13-9-5-2-6-10-13/h1,3-4,7-8,13H,2,5-6,9-11H2,(H3,16,17,18,19,20)
InChIKeyKIJDPCRZIOXGRD-UHFFFAOYSA-N
XLogP2.69
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(benzylamino)-N-cyclohexyl-2-sulfanylideneacetamide
CID 2976790
N-benzyl-N'-cyclohexylpropanediamide
CID 108942512
1-cyclododecyl-3-(2-phenylethyl)thiourea
CID 17298455
2-(benzylcarbamoylamino)-2-cyclohexylacetic acid
CID 61182880
N-benzyl-4-[2-(cyclohexylcarbamoyl)hydrazinyl]-4-oxobutanamide
CID 2959299
2-(cyclohexylamino)-N-(2-phenylethyl)-2-sulfanylideneacetamide
CID 2977537
N-benzyl-2-(cyclohexylcarbamoylamino)propanamide
CID 60573206
3-[(cyclohexylcarbamoylamino)methyl]benzoic acid
CID 60894600
1-[[4-(aminomethyl)phenyl]methyl]-3-cyclohexylurea
CID 54936547
1-[(4-chlorophenyl)methyl]-3-cyclododecylthiourea
CID 19652517
2-(benzylamino)-N-cyclohexylacetamide
CID 19163991
1-[(4-chlorophenyl)methyl]-3-cyclooctylthiourea
CID 19650547

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(cyclohexylcarbamothioyl)urea?
The IUPAC name of 1-benzyl-3-(cyclohexylcarbamothioyl)urea (CID 134871380) is 1-benzyl-3-(cyclohexylcarbamothioyl)urea.
What is the SMILES notation for 1-benzyl-3-(cyclohexylcarbamothioyl)urea?
The canonical SMILES for 1-benzyl-3-(cyclohexylcarbamothioyl)urea is O=C(NCc1ccccc1)NC(=S)NC1CCCCC1.
What is the InChIKey of 1-benzyl-3-(cyclohexylcarbamothioyl)urea?
The InChIKey is KIJDPCRZIOXGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c19-14(16-11-12-7-3-1-4-8-12)18-15(20)17-13-9-5-2-6-10-13/h1,3-4,7-8,13H,2,5-6,9-11H2,(H3,16,17,18,19,20).
What are the key properties of 1-benzyl-3-(cyclohexylcarbamothioyl)urea?
1-benzyl-3-(cyclohexylcarbamothioyl)urea has a molecular weight of 291.42 g/mol, XLogP of 2.69, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(cyclohexylcarbamothioyl)urea is sourced from PubChem (CID 134871380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).