N-[(2-bromophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide

C17H15BrN2OS — CID 3263463

IUPACN-[(2-bromophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)NC(=S)Nc2ccccc2Br)cc1
InChIInChI=1S/C17H15BrN2OS/c1-12-6-8-13(9-7-12)10-11-16(21)20-17(22)19-15-5-3-2-4-14(15)18/h2-11H,1H3,(H2,19,20,21,22)
InChIKeyNMQCHKQDQMCTSB-UHFFFAOYSA-N
MW375.29 g/mol
LogP4.28
Rot. Bonds3

About N-[(2-bromophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide

N-[(2-bromophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide (PubChem CID 3263463) has the molecular formula C17H15BrN2OS and a molecular weight of 375.29 g/mol. Its IUPAC name is N-[(2-bromophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
PubChem CID3263463
Molecular FormulaC17H15BrN2OS
Molecular Weight375.29 g/mol
Exact Mass374.01
IUPAC NameN-[(2-bromophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)NC(=S)Nc2ccccc2Br)cc1
InChIInChI=1S/C17H15BrN2OS/c1-12-6-8-13(9-7-12)10-11-16(21)20-17(22)19-15-5-3-2-4-14(15)18/h2-11H,1H3,(H2,19,20,21,22)
InChIKeyNMQCHKQDQMCTSB-UHFFFAOYSA-N
XLogP4.28
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

3-(4-methylphenyl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 927119
N-[(2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786683
N-benzyl-2-[3-(4-methylphenyl)prop-2-enoylcarbamothioylamino]benzamide
CID 4930656
(E)-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 884427
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 884426
N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 4937704
(E)-3-(4-methylphenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 6234122
N-[(2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 871823
3-(4-chlorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 884280
(E)-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 905189
(E)-N-[(2-bromo-4-methylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 54784468
(E)-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 1345426

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of N-[(2-bromophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide (CID 3263463) is N-[(2-bromophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for N-[(2-bromophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for N-[(2-bromophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide is Cc1ccc(C=CC(=O)NC(=S)Nc2ccccc2Br)cc1.
What is the InChIKey of N-[(2-bromophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is NMQCHKQDQMCTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2OS/c1-12-6-8-13(9-7-12)10-11-16(21)20-17(22)19-15-5-3-2-4-14(15)18/h2-11H,1H3,(H2,19,20,21,22).
What are the key properties of N-[(2-bromophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide?
N-[(2-bromophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 375.29 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 3263463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).