N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbenzamide

C25H21ClN4O3S — CID 17195879

IUPACN-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(C(=O)NNC(=S)NC(=O)/C=C/c3ccc(Cl)cc3)cc2)c1
InChIInChI=1S/C25H21ClN4O3S/c1-16-3-2-4-19(15-16)23(32)27-21-12-8-18(9-13-21)24(33)29-30-25(34)28-22(31)14-7-17-5-10-20(26)11-6-17/h2-15H,1H3,(H,27,32)(H,29,33)(H2,28,30,31,34)/b14-7+
InChIKeyVGKJCQKRRQBCQF-VGOFMYFVSA-N
MW492.99 g/mol
LogP4.25
Rot. Bonds5

About N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbenzamide

N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbenzamide (PubChem CID 17195879) has the molecular formula C25H21ClN4O3S and a molecular weight of 492.99 g/mol. Its IUPAC name is N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbenzamide
PubChem CID17195879
Molecular FormulaC25H21ClN4O3S
Molecular Weight492.99 g/mol
Exact Mass492.10
IUPAC NameN-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(C(=O)NNC(=S)NC(=O)/C=C/c3ccc(Cl)cc3)cc2)c1
InChIInChI=1S/C25H21ClN4O3S/c1-16-3-2-4-19(15-16)23(32)27-21-12-8-18(9-13-21)24(33)29-30-25(34)28-22(31)14-7-17-5-10-20(26)11-6-17/h2-15H,1H3,(H,27,32)(H,29,33)(H2,28,30,31,34)/b14-7+
InChIKeyVGKJCQKRRQBCQF-VGOFMYFVSA-N
XLogP4.25
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.99
LogP ≤ 54.25
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

N-[4-[[3-(4-methoxyphenyl)prop-2-enoylamino]carbamoyl]phenyl]-3-methylbenzamide
CID 3316450
3-(4-methylphenyl)-N-[[[4-(propanoylamino)benzoyl]amino]carbamothioyl]prop-2-enamide
CID 3264075
4-chloro-N-[3-[[(3-methylbenzoyl)amino]carbamoyl]phenyl]benzamide
CID 126230741
4-tert-butyl-N-[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17232567
3-methyl-N-[4-[[(3-methylbenzoyl)amino]carbamoyl]phenyl]benzamide
CID 3426380
(E)-N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide
CID 6122724
N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 5184026
N'-(4-chlorobenzoyl)-3-methylbenzohydrazide
CID 959739
3-methyl-N-[4-[[[2-(2-methylphenyl)acetyl]carbamothioylamino]carbamoyl]phenyl]benzamide
CID 26164336
3-(4-methylphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide
CID 3264059
4-tert-butyl-N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzamide
CID 17195607
N-[4-[[[2-(4-chlorophenoxy)acetyl]amino]carbamoyl]phenyl]-3-methylbenzamide
CID 3347368

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbenzamide?
The IUPAC name of N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbenzamide (CID 17195879) is N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbenzamide.
What is the SMILES notation for N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbenzamide?
The canonical SMILES for N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2ccc(C(=O)NNC(=S)NC(=O)/C=C/c3ccc(Cl)cc3)cc2)c1.
What is the InChIKey of N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbenzamide?
The InChIKey is VGKJCQKRRQBCQF-VGOFMYFVSA-N. The full InChI is InChI=1S/C25H21ClN4O3S/c1-16-3-2-4-19(15-16)23(32)27-21-12-8-18(9-13-21)24(33)29-30-25(34)28-22(31)14-7-17-5-10-20(26)11-6-17/h2-15H,1H3,(H,27,32)(H,29,33)(H2,28,30,31,34)/b14-7+.
What are the key properties of N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbenzamide?
N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbenzamide has a molecular weight of 492.99 g/mol, XLogP of 4.25, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbenzamide is sourced from PubChem (CID 17195879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).