(E)-N-(heptylcarbamothioyl)-3-phenylprop-2-enamide

C17H24N2OS — CID 6119188

IUPAC(E)-N-(heptylcarbamothioyl)-3-phenylprop-2-enamide
SMILESCCCCCCCNC(=S)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C17H24N2OS/c1-2-3-4-5-9-14-18-17(21)19-16(20)13-12-15-10-7-6-8-11-15/h6-8,10-13H,2-5,9,14H2,1H3,(H2,18,19,20,21)/b13-12+
InChIKeyYVFHZEMEESGCGK-OUKQBFOZSA-N
MW304.46 g/mol
LogP3.66
Rot. Bonds8

About (E)-N-(heptylcarbamothioyl)-3-phenylprop-2-enamide

(E)-N-(heptylcarbamothioyl)-3-phenylprop-2-enamide (PubChem CID 6119188) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is (E)-N-(heptylcarbamothioyl)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(heptylcarbamothioyl)-3-phenylprop-2-enamide
PubChem CID6119188
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name(E)-N-(heptylcarbamothioyl)-3-phenylprop-2-enamide
SMILESCCCCCCCNC(=S)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C17H24N2OS/c1-2-3-4-5-9-14-18-17(21)19-16(20)13-12-15-10-7-6-8-11-15/h6-8,10-13H,2-5,9,14H2,1H3,(H2,18,19,20,21)/b13-12+
InChIKeyYVFHZEMEESGCGK-OUKQBFOZSA-N
XLogP3.66
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-N-(heptylcarbamothioyl)-3-phenylprop-2-enamide 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

(E)-N-(hexadecylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 6276241
(E)-3-(4-ethoxyphenyl)-N-(hexadecylcarbamothioyl)prop-2-enamide
CID 17227320
(E)-N-(heptylcarbamothioyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 6106605
2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]acetic acid
CID 139082096
(2S,3R)-N-dodecyl-3-hydroxy-2-[[(E)-3-phenylprop-2-enoyl]amino]butanamide
CID 74223433
N-[(4-hexoxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 4939482
(E)-N-(butylcarbamothioyl)-3-(3-nitrophenyl)prop-2-enamide
CID 17176351
(2E,6Z)-N-decyl-7-phenylhepta-2,6-dienamide
CID 70372352
1,3-diphenylprop-2-en-1-one;pentylthiourea
CID 174617876
methyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]acetate
CID 18823220
(E)-3-(4-methylphenyl)-N-octylprop-2-enamide
CID 6042816
3-(4-methylphenyl)-N-octylprop-2-enamide
CID 4229517

Frequently Asked Questions

What is the IUPAC name of (E)-N-(heptylcarbamothioyl)-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-(heptylcarbamothioyl)-3-phenylprop-2-enamide (CID 6119188) is (E)-N-(heptylcarbamothioyl)-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-(heptylcarbamothioyl)-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-(heptylcarbamothioyl)-3-phenylprop-2-enamide is CCCCCCCNC(=S)NC(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-N-(heptylcarbamothioyl)-3-phenylprop-2-enamide?
The InChIKey is YVFHZEMEESGCGK-OUKQBFOZSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-2-3-4-5-9-14-18-17(21)19-16(20)13-12-15-10-7-6-8-11-15/h6-8,10-13H,2-5,9,14H2,1H3,(H2,18,19,20,21)/b13-12+.
What are the key properties of (E)-N-(heptylcarbamothioyl)-3-phenylprop-2-enamide?
(E)-N-(heptylcarbamothioyl)-3-phenylprop-2-enamide has a molecular weight of 304.46 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(heptylcarbamothioyl)-3-phenylprop-2-enamide is sourced from PubChem (CID 6119188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).