3-(4-methylphenyl)-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]prop-2-enamide

C21H22N4O3S — CID 3264075

IUPAC3-(4-methylphenyl)-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]prop-2-enamide
SMILESCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)C=Cc2ccc(C)cc2)cc1
InChIInChI=1S/C21H22N4O3S/c1-3-18(26)22-17-11-9-16(10-12-17)20(28)24-25-21(29)23-19(27)13-8-15-6-4-14(2)5-7-15/h4-13H,3H2,1-2H3,(H,22,26)(H,24,28)(H2,23,25,27,29)
InChIKeySNQSPIVYLTUZGA-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.69
Rot. Bonds5

About 3-(4-methylphenyl)-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]prop-2-enamide

3-(4-methylphenyl)-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]prop-2-enamide (PubChem CID 3264075) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 3-(4-methylphenyl)-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-methylphenyl)-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]prop-2-enamide
PubChem CID3264075
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name3-(4-methylphenyl)-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]prop-2-enamide
SMILESCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)C=Cc2ccc(C)cc2)cc1
InChIInChI=1S/C21H22N4O3S/c1-3-18(26)22-17-11-9-16(10-12-17)20(28)24-25-21(29)23-19(27)13-8-15-6-4-14(2)5-7-15/h4-13H,3H2,1-2H3,(H,22,26)(H,24,28)(H2,23,25,27,29)
InChIKeySNQSPIVYLTUZGA-UHFFFAOYSA-N
XLogP2.69
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide
CID 3264059
N-[4-[[3-(4-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]pentanamide
CID 4926510
N-[4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]butanamide
CID 17227656
(E)-N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide
CID 6122724
N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]propanamide
CID 17195562
N-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]pentanamide
CID 17187409
N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]pentanamide
CID 4925761
N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbenzamide
CID 17195879
methyl 4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 1367317
3-methyl-N-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]butanamide
CID 17187397
N,N-dimethyl-4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioylamino]benzamide
CID 17231503
N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3503986

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]prop-2-enamide?
The IUPAC name of 3-(4-methylphenyl)-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]prop-2-enamide (CID 3264075) is 3-(4-methylphenyl)-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-(4-methylphenyl)-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-(4-methylphenyl)-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]prop-2-enamide is CCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)C=Cc2ccc(C)cc2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]prop-2-enamide?
The InChIKey is SNQSPIVYLTUZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-3-18(26)22-17-11-9-16(10-12-17)20(28)24-25-21(29)23-19(27)13-8-15-6-4-14(2)5-7-15/h4-13H,3H2,1-2H3,(H,22,26)(H,24,28)(H2,23,25,27,29).
What are the key properties of 3-(4-methylphenyl)-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]prop-2-enamide?
3-(4-methylphenyl)-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]prop-2-enamide has a molecular weight of 410.50 g/mol, XLogP of 2.69, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 3264075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).