4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N,N-dipropylbenzamide

C24H29N3O3S — CID 17196495

IUPAC4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N,N-dipropylbenzamide
SMILESCCCN(CCC)C(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H29N3O3S/c1-4-16-27(17-5-2)23(29)19-9-11-20(12-10-19)25-24(31)26-22(28)15-8-18-6-13-21(30-3)14-7-18/h6-15H,4-5,16-17H2,1-3H3,(H2,25,26,28,31)/b15-8+
InChIKeyUQBIOEWWOLHSEP-OVCLIPMQSA-N
MW439.58 g/mol
LogP4.48
Rot. Bonds9

About 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N,N-dipropylbenzamide

4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N,N-dipropylbenzamide (PubChem CID 17196495) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N,N-dipropylbenzamide.

Molecular Properties

Compound Name4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N,N-dipropylbenzamide
PubChem CID17196495
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N,N-dipropylbenzamide
SMILESCCCN(CCC)C(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H29N3O3S/c1-4-16-27(17-5-2)23(29)19-9-11-20(12-10-19)25-24(31)26-22(28)15-8-18-6-13-21(30-3)14-7-18/h6-15H,4-5,16-17H2,1-3H3,(H2,25,26,28,31)/b15-8+
InChIKeyUQBIOEWWOLHSEP-OVCLIPMQSA-N
XLogP4.48
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.48
H-Bond Donors ≤ 52
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

methyl 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 1040452
ethyl (E)-4-[[4-(dipropylcarbamoyl)phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 17196511
(E)-N-[(4-methoxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 45006533
4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N-dipropylbenzamide
CID 17196156
N-[4-[[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]pentanamide
CID 4926510
4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-ethylbenzamide
CID 17234577
N,N-dimethyl-4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzamide
CID 17231503
N-cyclohexyl-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzamide
CID 28587889
4-(2,2-dimethylpropanoylcarbamothioylamino)-N,N-dipropylbenzamide
CID 17196512
4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N,N-dimethylbenzamide
CID 17231501
(E)-N-(diethylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 6276098
(E)-N-(hexadecylcarbamothioyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 6276241

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N,N-dipropylbenzamide?
The IUPAC name of 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N,N-dipropylbenzamide (CID 17196495) is 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N,N-dipropylbenzamide.
What is the SMILES notation for 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N,N-dipropylbenzamide?
The canonical SMILES for 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N,N-dipropylbenzamide is CCCN(CCC)C(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N,N-dipropylbenzamide?
The InChIKey is UQBIOEWWOLHSEP-OVCLIPMQSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-4-16-27(17-5-2)23(29)19-9-11-20(12-10-19)25-24(31)26-22(28)15-8-18-6-13-21(30-3)14-7-18/h6-15H,4-5,16-17H2,1-3H3,(H2,25,26,28,31)/b15-8+.
What are the key properties of 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N,N-dipropylbenzamide?
4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N,N-dipropylbenzamide has a molecular weight of 439.58 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N,N-dipropylbenzamide is sourced from PubChem (CID 17196495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).