N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide

C18H15Br3N2O3S — CID 5090207

IUPACN-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=S)NC(=O)C=Cc2cc(Br)cc(Br)c2OC)cc1Br
InChIInChI=1S/C18H15Br3N2O3S/c1-25-15-5-4-12(9-13(15)20)22-18(27)23-16(24)6-3-10-7-11(19)8-14(21)17(10)26-2/h3-9H,1-2H3,(H2,22,23,24,27)
InChIKeyZYPWWHVAYQTTLC-UHFFFAOYSA-N
MW579.11 g/mol
LogP5.52
Rot. Bonds5

About N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide

N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide (PubChem CID 5090207) has the molecular formula C18H15Br3N2O3S and a molecular weight of 579.11 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
PubChem CID5090207
Molecular FormulaC18H15Br3N2O3S
Molecular Weight579.11 g/mol
Exact Mass575.84
IUPAC NameN-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=S)NC(=O)C=Cc2cc(Br)cc(Br)c2OC)cc1Br
InChIInChI=1S/C18H15Br3N2O3S/c1-25-15-5-4-12(9-13(15)20)22-18(27)23-16(24)6-3-10-7-11(19)8-14(21)17(10)26-2/h3-9H,1-2H3,(H2,22,23,24,27)
InChIKeyZYPWWHVAYQTTLC-UHFFFAOYSA-N
XLogP5.52
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.11
LogP ≤ 55.52
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

N-(3-chloro-4-methoxyphenyl)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
CID 1116383
N-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylcarbamothioylamino]phenyl]-2-methylpropanamide
CID 1297141
(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-(1,3-dioxoisoindol-5-yl)prop-2-enamide
CID 17172124
ethyl 4-[[(E)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 17117496
3-(3,5-dibromo-2-methoxyphenyl)-N-[(1-propyltetrazol-5-yl)carbamothioyl]prop-2-enamide
CID 4501921
N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
CID 4632260
(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-naphthalen-1-ylprop-2-enamide
CID 17111204
(E)-3-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide
CID 54781507
3-(3,5-dibromo-2-methoxyphenyl)-N-(2-oxochromen-6-yl)prop-2-enamide
CID 4263885
N-[3-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-4-chlorophenyl]butanamide
CID 6134723
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-methylbenzamide
CID 3556307
(E)-N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide
CID 6123799

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide?
The IUPAC name of N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide (CID 5090207) is N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=S)NC(=O)C=Cc2cc(Br)cc(Br)c2OC)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide?
The InChIKey is ZYPWWHVAYQTTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Br3N2O3S/c1-25-15-5-4-12(9-13(15)20)22-18(27)23-16(24)6-3-10-7-11(19)8-14(21)17(10)26-2/h3-9H,1-2H3,(H2,22,23,24,27).
What are the key properties of N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide?
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide has a molecular weight of 579.11 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 5090207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).