2-(3-phenylprop-2-enoylcarbamothioylamino)-N-prop-2-enylbenzamide

C20H19N3O2S — CID 4932681

IUPAC2-(3-phenylprop-2-enoylcarbamothioylamino)-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccccc1NC(=S)NC(=O)C=Cc1ccccc1
InChIInChI=1S/C20H19N3O2S/c1-2-14-21-19(25)16-10-6-7-11-17(16)22-20(26)23-18(24)13-12-15-8-4-3-5-9-15/h2-13H,1,14H2,(H,21,25)(H2,22,23,24,26)
InChIKeyCNVPSVVUDOKHBE-UHFFFAOYSA-N
MW365.46 g/mol
LogP3.13
Rot. Bonds6

About 2-(3-phenylprop-2-enoylcarbamothioylamino)-N-prop-2-enylbenzamide

2-(3-phenylprop-2-enoylcarbamothioylamino)-N-prop-2-enylbenzamide (PubChem CID 4932681) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 2-(3-phenylprop-2-enoylcarbamothioylamino)-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name2-(3-phenylprop-2-enoylcarbamothioylamino)-N-prop-2-enylbenzamide
PubChem CID4932681
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name2-(3-phenylprop-2-enoylcarbamothioylamino)-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccccc1NC(=S)NC(=O)C=Cc1ccccc1
InChIInChI=1S/C20H19N3O2S/c1-2-14-21-19(25)16-10-6-7-11-17(16)22-20(26)23-18(24)13-12-15-8-4-3-5-9-15/h2-13H,1,14H2,(H,21,25)(H2,22,23,24,26)
InChIKeyCNVPSVVUDOKHBE-UHFFFAOYSA-N
XLogP3.13
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[(E)-3-(4-acetamidophenyl)prop-2-enoyl]amino]-N-prop-2-enylbenzamide
CID 34747616
N-benzyl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioylamino]benzamide
CID 6233688
2-[(2-iodobenzoyl)carbamothioylamino]-N-prop-2-enylbenzamide
CID 4932651
N-benzyl-2-[3-(4-methylphenyl)prop-2-enoylcarbamothioylamino]benzamide
CID 4930656
2-(ethylcarbamothioylamino)-N-prop-2-enylbenzamide
CID 4932772
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 17195724
N-(4-anilinophenyl)-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]benzamide
CID 4942159
2-(octanoylcarbamothioylamino)-N-prop-2-enylbenzamide
CID 4958966
N-[(2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786683
2-(prop-2-enylcarbamothioylamino)benzoic acid
CID 71353597
2-[(2-ethoxybenzoyl)carbamothioylamino]-N-prop-2-enylbenzamide
CID 4926903
N-butyl-2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]benzamide
CID 17195820

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylprop-2-enoylcarbamothioylamino)-N-prop-2-enylbenzamide?
The IUPAC name of 2-(3-phenylprop-2-enoylcarbamothioylamino)-N-prop-2-enylbenzamide (CID 4932681) is 2-(3-phenylprop-2-enoylcarbamothioylamino)-N-prop-2-enylbenzamide.
What is the SMILES notation for 2-(3-phenylprop-2-enoylcarbamothioylamino)-N-prop-2-enylbenzamide?
The canonical SMILES for 2-(3-phenylprop-2-enoylcarbamothioylamino)-N-prop-2-enylbenzamide is C=CCNC(=O)c1ccccc1NC(=S)NC(=O)C=Cc1ccccc1.
What is the InChIKey of 2-(3-phenylprop-2-enoylcarbamothioylamino)-N-prop-2-enylbenzamide?
The InChIKey is CNVPSVVUDOKHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-2-14-21-19(25)16-10-6-7-11-17(16)22-20(26)23-18(24)13-12-15-8-4-3-5-9-15/h2-13H,1,14H2,(H,21,25)(H2,22,23,24,26).
What are the key properties of 2-(3-phenylprop-2-enoylcarbamothioylamino)-N-prop-2-enylbenzamide?
2-(3-phenylprop-2-enoylcarbamothioylamino)-N-prop-2-enylbenzamide has a molecular weight of 365.46 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylprop-2-enoylcarbamothioylamino)-N-prop-2-enylbenzamide is sourced from PubChem (CID 4932681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).