[(4-hexylbenzoyl)amino]thiourea

C14H21N3OS — CID 86158248

IUPAC[(4-hexylbenzoyl)amino]thiourea
SMILESCCCCCCc1ccc(C(=O)NNC(N)=S)cc1
InChIInChI=1S/C14H21N3OS/c1-2-3-4-5-6-11-7-9-12(10-8-11)13(18)16-17-14(15)19/h7-10H,2-6H2,1H3,(H,16,18)(H3,15,17,19)
InChIKeyXUAALUZEXDRYLG-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.29
Rot. Bonds6

About [(4-hexylbenzoyl)amino]thiourea

[(4-hexylbenzoyl)amino]thiourea (PubChem CID 86158248) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is [(4-hexylbenzoyl)amino]thiourea.

Molecular Properties

Compound Name[(4-hexylbenzoyl)amino]thiourea
PubChem CID86158248
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name[(4-hexylbenzoyl)amino]thiourea
SMILESCCCCCCc1ccc(C(=O)NNC(N)=S)cc1
InChIInChI=1S/C14H21N3OS/c1-2-3-4-5-6-11-7-9-12(10-8-11)13(18)16-17-14(15)19/h7-10H,2-6H2,1H3,(H,16,18)(H3,15,17,19)
InChIKeyXUAALUZEXDRYLG-UHFFFAOYSA-N
XLogP2.29
TPSA67.15 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 ≤ 52.29
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'}

Analyze [(4-hexylbenzoyl)amino]thiourea 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

[(4-pentylbenzoyl)amino]thiourea
CID 2743438
N'-dodecanoyl-4-heptylbenzohydrazide
CID 3103832
[(4-octoxybenzoyl)amino]thiourea
CID 86177664
N'-(4-hexylbenzoyl)furan-2-carbohydrazide
CID 6733621
4-octylbenzamide;hydrochloride
CID 131740255
4-pentylbenzoyl bromide
CID 87349955
4-butyl-N'-(4-phenylbenzoyl)benzohydrazide
CID 4296967
N-(2-amino-2-iminoethyl)-4-octylbenzamide
CID 44544128
ethane;1-(4-hexadecylphenyl)ethanone
CID 144958905
[(4-hexylbenzoyl)amino]-dimethyl-propylazanium
CID 138469925
1-(4-butylphenyl)-3-[(4-chlorobenzoyl)amino]thiourea
CID 4873620
4-decyl-N-[1-(N'-hydroxycarbamimidoyl)cyclopropyl]benzamide
CID 123533155

Frequently Asked Questions

What is the IUPAC name of [(4-hexylbenzoyl)amino]thiourea?
The IUPAC name of [(4-hexylbenzoyl)amino]thiourea (CID 86158248) is [(4-hexylbenzoyl)amino]thiourea.
What is the SMILES notation for [(4-hexylbenzoyl)amino]thiourea?
The canonical SMILES for [(4-hexylbenzoyl)amino]thiourea is CCCCCCc1ccc(C(=O)NNC(N)=S)cc1.
What is the InChIKey of [(4-hexylbenzoyl)amino]thiourea?
The InChIKey is XUAALUZEXDRYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-2-3-4-5-6-11-7-9-12(10-8-11)13(18)16-17-14(15)19/h7-10H,2-6H2,1H3,(H,16,18)(H3,15,17,19).
What are the key properties of [(4-hexylbenzoyl)amino]thiourea?
[(4-hexylbenzoyl)amino]thiourea has a molecular weight of 279.41 g/mol, XLogP of 2.29, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-hexylbenzoyl)amino]thiourea is sourced from PubChem (CID 86158248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).