[(4-pentylbenzoyl)amino]thiourea

C13H19N3OS — CID 2743438

IUPAC[(4-pentylbenzoyl)amino]thiourea
SMILESCCCCCc1ccc(C(=O)NNC(N)=S)cc1
InChIInChI=1S/C13H19N3OS/c1-2-3-4-5-10-6-8-11(9-7-10)12(17)15-16-13(14)18/h6-9H,2-5H2,1H3,(H,15,17)(H3,14,16,18)
InChIKeyJGKUQTSRPWCILZ-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.90
Rot. Bonds5

About [(4-pentylbenzoyl)amino]thiourea

[(4-pentylbenzoyl)amino]thiourea (PubChem CID 2743438) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is [(4-pentylbenzoyl)amino]thiourea.

Molecular Properties

Compound Name[(4-pentylbenzoyl)amino]thiourea
PubChem CID2743438
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name[(4-pentylbenzoyl)amino]thiourea
SMILESCCCCCc1ccc(C(=O)NNC(N)=S)cc1
InChIInChI=1S/C13H19N3OS/c1-2-3-4-5-10-6-8-11(9-7-10)12(17)15-16-13(14)18/h6-9H,2-5H2,1H3,(H,15,17)(H3,14,16,18)
InChIKeyJGKUQTSRPWCILZ-UHFFFAOYSA-N
XLogP1.90
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.90
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

[(4-hexylbenzoyl)amino]thiourea
CID 86158248
N'-dodecanoyl-4-heptylbenzohydrazide
CID 3103832
[(4-octoxybenzoyl)amino]thiourea
CID 86177664
4-pentylbenzoyl bromide
CID 87349955
N'-(4-hexylbenzoyl)furan-2-carbohydrazide
CID 6733621
4-butyl-N'-(4-phenylbenzoyl)benzohydrazide
CID 4296967
4-octylbenzamide;hydrochloride
CID 131740255
1-(4-butylphenyl)-3-[(4-chlorobenzoyl)amino]thiourea
CID 4873620
1-(4-pentylphenyl)ethanethione
CID 145379251
N'-hydroxy-4-propylbenzohydrazide
CID 18359035
2-methyl-2-[(4-pentylbenzoyl)amino]propanoic acid
CID 167119423
N-(4-ethylphenyl)-4-pentylbenzamide
CID 142206594

Frequently Asked Questions

What is the IUPAC name of [(4-pentylbenzoyl)amino]thiourea?
The IUPAC name of [(4-pentylbenzoyl)amino]thiourea (CID 2743438) is [(4-pentylbenzoyl)amino]thiourea.
What is the SMILES notation for [(4-pentylbenzoyl)amino]thiourea?
The canonical SMILES for [(4-pentylbenzoyl)amino]thiourea is CCCCCc1ccc(C(=O)NNC(N)=S)cc1.
What is the InChIKey of [(4-pentylbenzoyl)amino]thiourea?
The InChIKey is JGKUQTSRPWCILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-2-3-4-5-10-6-8-11(9-7-10)12(17)15-16-13(14)18/h6-9H,2-5H2,1H3,(H,15,17)(H3,14,16,18).
What are the key properties of [(4-pentylbenzoyl)amino]thiourea?
[(4-pentylbenzoyl)amino]thiourea has a molecular weight of 265.38 g/mol, XLogP of 1.90, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-pentylbenzoyl)amino]thiourea is sourced from PubChem (CID 2743438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).