1-benzyl-3-(hexanoylamino)thiourea

C14H21N3OS — CID 40511757

IUPAC1-benzyl-3-(hexanoylamino)thiourea
SMILESCCCCCC(=O)NNC(=S)NCc1ccccc1
InChIInChI=1S/C14H21N3OS/c1-2-3-5-10-13(18)16-17-14(19)15-11-12-8-6-4-7-9-12/h4,6-9H,2-3,5,10-11H2,1H3,(H,16,18)(H2,15,17,19)
InChIKeyWVILJDLFOIGNCC-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.26
Rot. Bonds6

About 1-benzyl-3-(hexanoylamino)thiourea

1-benzyl-3-(hexanoylamino)thiourea (PubChem CID 40511757) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 1-benzyl-3-(hexanoylamino)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(hexanoylamino)thiourea
PubChem CID40511757
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name1-benzyl-3-(hexanoylamino)thiourea
SMILESCCCCCC(=O)NNC(=S)NCc1ccccc1
InChIInChI=1S/C14H21N3OS/c1-2-3-5-10-13(18)16-17-14(19)15-11-12-8-6-4-7-9-12/h4,6-9H,2-3,5,10-11H2,1H3,(H,16,18)(H2,15,17,19)
InChIKeyWVILJDLFOIGNCC-UHFFFAOYSA-N
XLogP2.26
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.26
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

N-benzylundecanamide
CID 5078198
N'-benzylhexadecanehydrazide
CID 154391297
N-[(3-phenylpropanoylamino)carbamothioyl]pentanamide
CID 2301863
1-benzyl-3-(4-thiophen-2-ylbutanoylamino)thiourea
CID 26837309
N-benzyldocos-13-enamide;hydrochloride
CID 173286408
1-benzyl-3-undecylthiourea
CID 19651318
N-[(benzylcarbamothioylamino)carbamothioyl]-2-phenylacetamide
CID 14221149
1-[3-(benzenesulfonamido)propanoylamino]-3-benzylthiourea
CID 18285302
N-benzyl-2-(heptanoylamino)benzamide
CID 54789241
N-[[4-[(octanoylamino)methyl]phenyl]methyl]octanamide
CID 3350050
N-(2-phenylethylcarbamothioyl)heptanamide
CID 54789032
1-benzyl-3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiourea
CID 18230613

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(hexanoylamino)thiourea?
The IUPAC name of 1-benzyl-3-(hexanoylamino)thiourea (CID 40511757) is 1-benzyl-3-(hexanoylamino)thiourea.
What is the SMILES notation for 1-benzyl-3-(hexanoylamino)thiourea?
The canonical SMILES for 1-benzyl-3-(hexanoylamino)thiourea is CCCCCC(=O)NNC(=S)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-(hexanoylamino)thiourea?
The InChIKey is WVILJDLFOIGNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-2-3-5-10-13(18)16-17-14(19)15-11-12-8-6-4-7-9-12/h4,6-9H,2-3,5,10-11H2,1H3,(H,16,18)(H2,15,17,19).
What are the key properties of 1-benzyl-3-(hexanoylamino)thiourea?
1-benzyl-3-(hexanoylamino)thiourea has a molecular weight of 279.41 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(hexanoylamino)thiourea is sourced from PubChem (CID 40511757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).