1-(3-acetylphenyl)-3-heptylthiourea

C16H24N2OS — CID 19650862

IUPAC1-(3-acetylphenyl)-3-heptylthiourea
SMILESCCCCCCCNC(=S)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C16H24N2OS/c1-3-4-5-6-7-11-17-16(20)18-15-10-8-9-14(12-15)13(2)19/h8-10,12H,3-7,11H2,1-2H3,(H2,17,18,20)
InChIKeyKMANDJXCGWIOOY-UHFFFAOYSA-N
MW292.45 g/mol
LogP4.15
Rot. Bonds8

About 1-(3-acetylphenyl)-3-heptylthiourea

1-(3-acetylphenyl)-3-heptylthiourea (PubChem CID 19650862) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-heptylthiourea.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3-heptylthiourea
PubChem CID19650862
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name1-(3-acetylphenyl)-3-heptylthiourea
SMILESCCCCCCCNC(=S)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C16H24N2OS/c1-3-4-5-6-7-11-17-16(20)18-15-10-8-9-14(12-15)13(2)19/h8-10,12H,3-7,11H2,1-2H3,(H2,17,18,20)
InChIKeyKMANDJXCGWIOOY-UHFFFAOYSA-N
XLogP4.15
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-acetylphenyl)-3-heptylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-acetylphenyl)-3-propylthiourea
CID 8626664
1-(3-bromophenyl)-3-hexylthiourea
CID 9234398
methyl 3-(butylcarbamothioylamino)benzoate
CID 17265371
1-(3-methylphenyl)-3-nonylthiourea
CID 19651083
1-(3-methoxyphenyl)-3-nonylthiourea
CID 19651092
3-(pentylcarbamoylamino)benzamide
CID 47033052
1-(3-acetylphenyl)-3-(5-hydroxypentyl)urea
CID 107302725
N-butyl-3-(octanoylcarbamothioylamino)benzamide
CID 17197277
1-(3-methoxyphenyl)-3-pentylthiourea
CID 8619704
1-(3-acetylphenyl)-3-benzylthiourea
CID 839523
N-(3-acetylphenyl)-3-(pentylamino)propanamide
CID 109032280
1-decyl-3-(3,4-dimethylphenyl)thiourea
CID 19651197

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-heptylthiourea?
The IUPAC name of 1-(3-acetylphenyl)-3-heptylthiourea (CID 19650862) is 1-(3-acetylphenyl)-3-heptylthiourea.
What is the SMILES notation for 1-(3-acetylphenyl)-3-heptylthiourea?
The canonical SMILES for 1-(3-acetylphenyl)-3-heptylthiourea is CCCCCCCNC(=S)Nc1cccc(C(C)=O)c1.
What is the InChIKey of 1-(3-acetylphenyl)-3-heptylthiourea?
The InChIKey is KMANDJXCGWIOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-3-4-5-6-7-11-17-16(20)18-15-10-8-9-14(12-15)13(2)19/h8-10,12H,3-7,11H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-(3-acetylphenyl)-3-heptylthiourea?
1-(3-acetylphenyl)-3-heptylthiourea has a molecular weight of 292.45 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-3-heptylthiourea is sourced from PubChem (CID 19650862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).