N-[3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-4-chlorophenyl]butanamide

C21H21BrClN3O3S — CID 6134723

IUPACN-[3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-4-chlorophenyl]butanamide
SMILESCCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)/C=C/c2cc(Br)ccc2OC)c1
InChIInChI=1S/C21H21BrClN3O3S/c1-3-4-19(27)24-15-7-8-16(23)17(12-15)25-21(30)26-20(28)10-5-13-11-14(22)6-9-18(13)29-2/h5-12H,3-4H2,1-2H3,(H,24,27)(H2,25,26,28,30)/b10-5+
InChIKeyYNGJPRIGXUACRB-BJMVGYQFSA-N
MW510.84 g/mol
LogP5.38
Rot. Bonds7

About N-[3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-4-chlorophenyl]butanamide

N-[3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-4-chlorophenyl]butanamide (PubChem CID 6134723) has the molecular formula C21H21BrClN3O3S and a molecular weight of 510.84 g/mol. Its IUPAC name is N-[3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-4-chlorophenyl]butanamide.

Molecular Properties

Compound NameN-[3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-4-chlorophenyl]butanamide
PubChem CID6134723
Molecular FormulaC21H21BrClN3O3S
Molecular Weight510.84 g/mol
Exact Mass509.02
IUPAC NameN-[3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-4-chlorophenyl]butanamide
SMILESCCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)/C=C/c2cc(Br)ccc2OC)c1
InChIInChI=1S/C21H21BrClN3O3S/c1-3-4-19(27)24-15-7-8-16(23)17(12-15)25-21(30)26-20(28)10-5-13-11-14(22)6-9-18(13)29-2/h5-12H,3-4H2,1-2H3,(H,24,27)(H2,25,26,28,30)/b10-5+
InChIKeyYNGJPRIGXUACRB-BJMVGYQFSA-N
XLogP5.38
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.84
LogP ≤ 55.38
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

N-[3-[[(Z)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-4-chlorophenyl]butanamide
CID 2447641
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3-chloro-4-methoxyphenyl)prop-2-enamide
CID 1116370
N-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylcarbamothioylamino]phenyl]-2-methylpropanamide
CID 1297141
2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoic acid
CID 6133625
N-[4-chloro-3-[3-(2,4-dichlorophenyl)prop-2-enoylamino]phenyl]butanamide
CID 4509014
(E)-3-(5-bromo-2-methoxyphenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 19206457
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
CID 5090207
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-3,4,5-triethoxybenzamide
CID 17115688
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]cyclopropanecarboxamide
CID 17174622
N-(3-chloro-4-methoxyphenyl)butanamide
CID 875969
N-[3-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-4-chlorophenyl]butanamide
CID 17174600
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-fluorobenzamide
CID 4510137

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-4-chlorophenyl]butanamide?
The IUPAC name of N-[3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-4-chlorophenyl]butanamide (CID 6134723) is N-[3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-4-chlorophenyl]butanamide.
What is the SMILES notation for N-[3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-4-chlorophenyl]butanamide?
The canonical SMILES for N-[3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-4-chlorophenyl]butanamide is CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)/C=C/c2cc(Br)ccc2OC)c1.
What is the InChIKey of N-[3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-4-chlorophenyl]butanamide?
The InChIKey is YNGJPRIGXUACRB-BJMVGYQFSA-N. The full InChI is InChI=1S/C21H21BrClN3O3S/c1-3-4-19(27)24-15-7-8-16(23)17(12-15)25-21(30)26-20(28)10-5-13-11-14(22)6-9-18(13)29-2/h5-12H,3-4H2,1-2H3,(H,24,27)(H2,25,26,28,30)/b10-5+.
What are the key properties of N-[3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-4-chlorophenyl]butanamide?
N-[3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-4-chlorophenyl]butanamide has a molecular weight of 510.84 g/mol, XLogP of 5.38, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-4-chlorophenyl]butanamide is sourced from PubChem (CID 6134723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).