2-(ethylcarbamothioylamino)-N-prop-2-enylbenzamide

C13H17N3OS — CID 4932772

IUPAC2-(ethylcarbamothioylamino)-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccccc1NC(=S)NCC
InChIInChI=1S/C13H17N3OS/c1-3-9-15-12(17)10-7-5-6-8-11(10)16-13(18)14-4-2/h3,5-8H,1,4,9H2,2H3,(H,15,17)(H2,14,16,18)
InChIKeyAKVIJRCHNLCFJC-UHFFFAOYSA-N
MW263.37 g/mol
LogP1.91
Rot. Bonds5

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

2-(ethylcarbamothioylamino)-N-prop-2-enylbenzamide (PubChem CID 4932772) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 2-(ethylcarbamothioylamino)-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name2-(ethylcarbamothioylamino)-N-prop-2-enylbenzamide
PubChem CID4932772
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name2-(ethylcarbamothioylamino)-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccccc1NC(=S)NCC
InChIInChI=1S/C13H17N3OS/c1-3-9-15-12(17)10-7-5-6-8-11(10)16-13(18)14-4-2/h3,5-8H,1,4,9H2,2H3,(H,15,17)(H2,14,16,18)
InChIKeyAKVIJRCHNLCFJC-UHFFFAOYSA-N
XLogP1.91
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(octanoylcarbamothioylamino)-N-prop-2-enylbenzamide
CID 4958966
2-(prop-2-enylcarbamothioylamino)benzoic acid
CID 71353597
2-[(2-ethoxybenzoyl)carbamothioylamino]-N-prop-2-enylbenzamide
CID 4926903
2-[(2-iodobenzoyl)carbamothioylamino]-N-prop-2-enylbenzamide
CID 4932651
2-(butanoylamino)-N-prop-2-enylbenzamide
CID 4932304
2-[(2-phenylacetyl)amino]-N-prop-2-enylbenzamide
CID 3915249
2-(3-phenylprop-2-enoylcarbamothioylamino)-N-prop-2-enylbenzamide
CID 4932681
N-(4-anilinophenyl)-2-(ethylcarbamothioylamino)benzamide
CID 4942201
N-ethyl-2-(pentanoylcarbamothioylamino)benzamide
CID 4949625
2-[(2-methylsulfanylbenzoyl)amino]-N-prop-2-enylbenzamide
CID 2228039
2-(propan-2-ylamino)-N-prop-2-enylbenzamide
CID 63101364
N-[2-(prop-2-enylcarbamoyl)phenyl]naphthalene-1-carboxamide
CID 2174448

Frequently Asked Questions

What is the IUPAC name of 2-(ethylcarbamothioylamino)-N-prop-2-enylbenzamide?
The IUPAC name of 2-(ethylcarbamothioylamino)-N-prop-2-enylbenzamide (CID 4932772) is 2-(ethylcarbamothioylamino)-N-prop-2-enylbenzamide.
What is the SMILES notation for 2-(ethylcarbamothioylamino)-N-prop-2-enylbenzamide?
The canonical SMILES for 2-(ethylcarbamothioylamino)-N-prop-2-enylbenzamide is C=CCNC(=O)c1ccccc1NC(=S)NCC.
What is the InChIKey of 2-(ethylcarbamothioylamino)-N-prop-2-enylbenzamide?
The InChIKey is AKVIJRCHNLCFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-3-9-15-12(17)10-7-5-6-8-11(10)16-13(18)14-4-2/h3,5-8H,1,4,9H2,2H3,(H,15,17)(H2,14,16,18).
What are the key properties of 2-(ethylcarbamothioylamino)-N-prop-2-enylbenzamide?
2-(ethylcarbamothioylamino)-N-prop-2-enylbenzamide has a molecular weight of 263.37 g/mol, XLogP of 1.91, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylcarbamothioylamino)-N-prop-2-enylbenzamide is sourced from PubChem (CID 4932772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).