1-(4-methylphenyl)-3-(octanoylamino)thiourea

C16H25N3OS — CID 86107669

IUPAC1-(4-methylphenyl)-3-(octanoylamino)thiourea
SMILESCCCCCCCC(=O)NNC(=S)Nc1ccc(C)cc1
InChIInChI=1S/C16H25N3OS/c1-3-4-5-6-7-8-15(20)18-19-16(21)17-14-11-9-13(2)10-12-14/h9-12H,3-8H2,1-2H3,(H,18,20)(H2,17,19,21)
InChIKeyWRQBLPUMIAMCQF-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.67
Rot. Bonds7

About 1-(4-methylphenyl)-3-(octanoylamino)thiourea

1-(4-methylphenyl)-3-(octanoylamino)thiourea (PubChem CID 86107669) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-(octanoylamino)thiourea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-(octanoylamino)thiourea
PubChem CID86107669
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name1-(4-methylphenyl)-3-(octanoylamino)thiourea
SMILESCCCCCCCC(=O)NNC(=S)Nc1ccc(C)cc1
InChIInChI=1S/C16H25N3OS/c1-3-4-5-6-7-8-15(20)18-19-16(21)17-14-11-9-13(2)10-12-14/h9-12H,3-8H2,1-2H3,(H,18,20)(H2,17,19,21)
InChIKeyWRQBLPUMIAMCQF-UHFFFAOYSA-N
XLogP3.67
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[4-(2-hexanoylhydrazinyl)phenyl]thiourea
CID 152746094
N-(4-methylphenyl)pentanamide
CID 3662375
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]nonanamide
CID 98160970
N-(4-hydroxyphenyl)-6-(2-octadecanoylhydrazinyl)-6-oxohexanamide
CID 139759322
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
4-methyl-N'-octanoylbenzohydrazide
CID 4958769
N-[[4-(propanoylamino)phenyl]carbamothioyl]tetradecanamide
CID 54791172
N-[4-[(octanoylamino)carbamoyl]phenyl]pentanamide
CID 4958829
N-[[(4-methylbenzoyl)amino]carbamothioyl]octanamide
CID 4959033
1-methyl-3-(octadecanoylamino)thiourea
CID 4189426
N-[(4-fluorophenyl)carbamothioyl]tetradecanamide
CID 54792031
N-[(4-bromophenyl)carbamothioyl]heptanamide
CID 54789223

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-(octanoylamino)thiourea?
The IUPAC name of 1-(4-methylphenyl)-3-(octanoylamino)thiourea (CID 86107669) is 1-(4-methylphenyl)-3-(octanoylamino)thiourea.
What is the SMILES notation for 1-(4-methylphenyl)-3-(octanoylamino)thiourea?
The canonical SMILES for 1-(4-methylphenyl)-3-(octanoylamino)thiourea is CCCCCCCC(=O)NNC(=S)Nc1ccc(C)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-(octanoylamino)thiourea?
The InChIKey is WRQBLPUMIAMCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-3-4-5-6-7-8-15(20)18-19-16(21)17-14-11-9-13(2)10-12-14/h9-12H,3-8H2,1-2H3,(H,18,20)(H2,17,19,21).
What are the key properties of 1-(4-methylphenyl)-3-(octanoylamino)thiourea?
1-(4-methylphenyl)-3-(octanoylamino)thiourea has a molecular weight of 307.46 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-(octanoylamino)thiourea is sourced from PubChem (CID 86107669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).