2-(octanoylcarbamothioylamino)-N-prop-2-enylbenzamide

C19H27N3O2S — CID 4958966

IUPAC2-(octanoylcarbamothioylamino)-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccccc1NC(=S)NC(=O)CCCCCCC
InChIInChI=1S/C19H27N3O2S/c1-3-5-6-7-8-13-17(23)22-19(25)21-16-12-10-9-11-15(16)18(24)20-14-4-2/h4,9-12H,2-3,5-8,13-14H2,1H3,(H,20,24)(H2,21,22,23,25)
InChIKeyXBMGQCGTRBEOIV-UHFFFAOYSA-N
MW361.51 g/mol
LogP3.78
Rot. Bonds10

About 2-(octanoylcarbamothioylamino)-N-prop-2-enylbenzamide

2-(octanoylcarbamothioylamino)-N-prop-2-enylbenzamide (PubChem CID 4958966) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is 2-(octanoylcarbamothioylamino)-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name2-(octanoylcarbamothioylamino)-N-prop-2-enylbenzamide
PubChem CID4958966
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC Name2-(octanoylcarbamothioylamino)-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccccc1NC(=S)NC(=O)CCCCCCC
InChIInChI=1S/C19H27N3O2S/c1-3-5-6-7-8-13-17(23)22-19(25)21-16-12-10-9-11-15(16)18(24)20-14-4-2/h4,9-12H,2-3,5-8,13-14H2,1H3,(H,20,24)(H2,21,22,23,25)
InChIKeyXBMGQCGTRBEOIV-UHFFFAOYSA-N
XLogP3.78
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-(pentanoylcarbamothioylamino)benzamide
CID 4949625
2-(ethylcarbamothioylamino)-N-prop-2-enylbenzamide
CID 4932772
2-(butanoylamino)-N-prop-2-enylbenzamide
CID 4932304
N-(3,4-dimethylphenyl)-2-(tetradecanoylcarbamothioylamino)benzamide
CID 54792273
3-phenylpropyl 5-oxo-5-[[2-(prop-2-enylcarbamoyl)phenyl]carbamothioylamino]pentanoate
CID 4923420
2-[(2-ethoxybenzoyl)carbamothioylamino]-N-prop-2-enylbenzamide
CID 4926903
2-[(2-iodobenzoyl)carbamothioylamino]-N-prop-2-enylbenzamide
CID 4932651
N-(naphthalen-1-ylcarbamothioyl)undecanamide
CID 166518646
N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]heptanamide
CID 54789366
2-(3-phenylprop-2-enoylcarbamothioylamino)-N-prop-2-enylbenzamide
CID 4932681
N-benzyl-2-(hexanoylcarbamothioylamino)-N-methylbenzamide
CID 4954109
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]heptanamide
CID 54789040

Frequently Asked Questions

What is the IUPAC name of 2-(octanoylcarbamothioylamino)-N-prop-2-enylbenzamide?
The IUPAC name of 2-(octanoylcarbamothioylamino)-N-prop-2-enylbenzamide (CID 4958966) is 2-(octanoylcarbamothioylamino)-N-prop-2-enylbenzamide.
What is the SMILES notation for 2-(octanoylcarbamothioylamino)-N-prop-2-enylbenzamide?
The canonical SMILES for 2-(octanoylcarbamothioylamino)-N-prop-2-enylbenzamide is C=CCNC(=O)c1ccccc1NC(=S)NC(=O)CCCCCCC.
What is the InChIKey of 2-(octanoylcarbamothioylamino)-N-prop-2-enylbenzamide?
The InChIKey is XBMGQCGTRBEOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S/c1-3-5-6-7-8-13-17(23)22-19(25)21-16-12-10-9-11-15(16)18(24)20-14-4-2/h4,9-12H,2-3,5-8,13-14H2,1H3,(H,20,24)(H2,21,22,23,25).
What are the key properties of 2-(octanoylcarbamothioylamino)-N-prop-2-enylbenzamide?
2-(octanoylcarbamothioylamino)-N-prop-2-enylbenzamide has a molecular weight of 361.51 g/mol, XLogP of 3.78, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(octanoylcarbamothioylamino)-N-prop-2-enylbenzamide is sourced from PubChem (CID 4958966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).