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

C22H23ClN4O3S — CID 6134644

IUPACN-[4-[[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)/C=C/c2ccccc2Cl)cc1
InChIInChI=1S/C22H23ClN4O3S/c1-14(2)13-20(29)24-17-10-7-16(8-11-17)21(30)26-27-22(31)25-19(28)12-9-15-5-3-4-6-18(15)23/h3-12,14H,13H2,1-2H3,(H,24,29)(H,26,30)(H2,25,27,28,31)/b12-9+
InChIKeyUMSHOMVYHJSJFO-FMIVXFBMSA-N
MW458.97 g/mol
LogP3.67
Rot. Bonds6

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

N-[4-[[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide (PubChem CID 6134644) has the molecular formula C22H23ClN4O3S and a molecular weight of 458.97 g/mol. Its IUPAC name is N-[4-[[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide
PubChem CID6134644
Molecular FormulaC22H23ClN4O3S
Molecular Weight458.97 g/mol
Exact Mass458.12
IUPAC NameN-[4-[[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)/C=C/c2ccccc2Cl)cc1
InChIInChI=1S/C22H23ClN4O3S/c1-14(2)13-20(29)24-17-10-7-16(8-11-17)21(30)26-27-22(31)25-19(28)12-9-15-5-3-4-6-18(15)23/h3-12,14H,13H2,1-2H3,(H,24,29)(H,26,30)(H2,25,27,28,31)/b12-9+
InChIKeyUMSHOMVYHJSJFO-FMIVXFBMSA-N
XLogP3.67
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 53.67
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-(2-chlorophenyl)prop-2-enoylamino]carbamoyl]phenyl]-3-methylbutanamide
CID 4507600
N-[4-[[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 4510040
3-methyl-N-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]butanamide
CID 17187397
3-(2-chlorophenyl)-N-[[(4-methylphenyl)carbamothioylamino]carbamothioyl]prop-2-enamide
CID 4509356
N-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235716
N-[4-[[3-(2-chlorophenyl)prop-2-enoylamino]carbamoyl]phenyl]acetamide
CID 4506938
N-[(4-acetamidophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4507849
3-(2-chlorophenyl)-N-[(4-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 927011
(E)-3-(2-chlorophenyl)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 6232564
3-(2-chlorophenyl)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 4926114
4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N,N-dimethylbenzamide
CID 17231506
N-[[[4-(3-methylbutanoylamino)benzoyl]amino]carbamothioyl]hexanamide
CID 4954207

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide?
The IUPAC name of N-[4-[[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide (CID 6134644) is N-[4-[[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-[[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[4-[[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide is CC(C)CC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)/C=C/c2ccccc2Cl)cc1.
What is the InChIKey of N-[4-[[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide?
The InChIKey is UMSHOMVYHJSJFO-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H23ClN4O3S/c1-14(2)13-20(29)24-17-10-7-16(8-11-17)21(30)26-27-22(31)25-19(28)12-9-15-5-3-4-6-18(15)23/h3-12,14H,13H2,1-2H3,(H,24,29)(H,26,30)(H2,25,27,28,31)/b12-9+.
What are the key properties of N-[4-[[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide?
N-[4-[[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide has a molecular weight of 458.97 g/mol, XLogP of 3.67, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]-3-methylbutanamide is sourced from PubChem (CID 6134644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).