2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]-N-propan-2-ylbenzamide

C21H23N3O3S — CID 4945609

IUPAC2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]-N-propan-2-ylbenzamide
SMILESCOc1ccccc1C=CC(=O)NC(=S)Nc1ccccc1C(=O)NC(C)C
InChIInChI=1S/C21H23N3O3S/c1-14(2)22-20(26)16-9-5-6-10-17(16)23-21(28)24-19(25)13-12-15-8-4-7-11-18(15)27-3/h4-14H,1-3H3,(H,22,26)(H2,23,24,25,28)
InChIKeyDBXXFGIQJACKNI-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.36
Rot. Bonds6

About 2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]-N-propan-2-ylbenzamide

2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]-N-propan-2-ylbenzamide (PubChem CID 4945609) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]-N-propan-2-ylbenzamide
PubChem CID4945609
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]-N-propan-2-ylbenzamide
SMILESCOc1ccccc1C=CC(=O)NC(=S)Nc1ccccc1C(=O)NC(C)C
InChIInChI=1S/C21H23N3O3S/c1-14(2)22-20(26)16-9-5-6-10-17(16)23-21(28)24-19(25)13-12-15-8-4-7-11-18(15)27-3/h4-14H,1-3H3,(H,22,26)(H2,23,24,25,28)
InChIKeyDBXXFGIQJACKNI-UHFFFAOYSA-N
XLogP3.36
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(Z)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide
CID 92948076
2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide
CID 6234982
N-(4-ethoxyphenyl)-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzamide
CID 6234826
2-[3-(2-methoxyphenyl)prop-2-enoylamino]-N-(1-phenylethyl)benzamide
CID 4935071
N-cyclohexyl-2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]-N-methylbenzamide
CID 4939107
2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide
CID 55874184
N-[(2,5-dimethoxyphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3457464
N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 4000939
2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 6234194
2-[3-(3,4-dimethoxyphenyl)prop-2-enoylcarbamothioylamino]-N-(1-phenylethyl)benzamide
CID 4935268
N-[(4-chlorophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 926948
methyl 2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 892842

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]-N-propan-2-ylbenzamide?
The IUPAC name of 2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]-N-propan-2-ylbenzamide (CID 4945609) is 2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]-N-propan-2-ylbenzamide?
The canonical SMILES for 2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]-N-propan-2-ylbenzamide is COc1ccccc1C=CC(=O)NC(=S)Nc1ccccc1C(=O)NC(C)C.
What is the InChIKey of 2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]-N-propan-2-ylbenzamide?
The InChIKey is DBXXFGIQJACKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-14(2)22-20(26)16-9-5-6-10-17(16)23-21(28)24-19(25)13-12-15-8-4-7-11-18(15)27-3/h4-14H,1-3H3,(H,22,26)(H2,23,24,25,28).
What are the key properties of 2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]-N-propan-2-ylbenzamide?
2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]-N-propan-2-ylbenzamide has a molecular weight of 397.50 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 4945609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).