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

C16H13BrN2OS — CID 2887824

IUPACN-[(4-bromophenyl)carbamothioyl]-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccccc1)NC(=S)Nc1ccc(Br)cc1
InChIInChI=1S/C16H13BrN2OS/c17-13-7-9-14(10-8-13)18-16(21)19-15(20)11-6-12-4-2-1-3-5-12/h1-11H,(H2,18,19,20,21)
InChIKeyBTWKAPRQJCWYBF-UHFFFAOYSA-N
MW361.26 g/mol
LogP3.98
Rot. Bonds3

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

N-[(4-bromophenyl)carbamothioyl]-3-phenylprop-2-enamide (PubChem CID 2887824) has the molecular formula C16H13BrN2OS and a molecular weight of 361.26 g/mol. Its IUPAC name is N-[(4-bromophenyl)carbamothioyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)carbamothioyl]-3-phenylprop-2-enamide
PubChem CID2887824
Molecular FormulaC16H13BrN2OS
Molecular Weight361.26 g/mol
Exact Mass359.99
IUPAC NameN-[(4-bromophenyl)carbamothioyl]-3-phenylprop-2-enamide
SMILESO=C(C=Cc1ccccc1)NC(=S)Nc1ccc(Br)cc1
InChIInChI=1S/C16H13BrN2OS/c17-13-7-9-14(10-8-13)18-16(21)19-15(20)11-6-12-4-2-1-3-5-12/h1-11H,(H2,18,19,20,21)
InChIKeyBTWKAPRQJCWYBF-UHFFFAOYSA-N
XLogP3.98
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 53.98
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

N-[(4-hydroxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 932766
N-[(4-iodophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 1380280
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786688
methyl 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoate
CID 826517
(E)-N-[(4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 5348629
N-[4-(acetylcarbamothioylamino)phenyl]-3-phenylprop-2-enamide
CID 960900
(E)-N-[(4-anilinophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 6308023
N-[4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]phenyl]furan-2-carboxamide
CID 5348605
4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]-N-propan-2-ylbenzamide
CID 26158359
(E)-N-[(3-fluorophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 54788707
propyl 4-(3-phenylprop-2-enoylcarbamothioylamino)benzoate
CID 2905781
(E)-N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 17274609

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)carbamothioyl]-3-phenylprop-2-enamide?
The IUPAC name of N-[(4-bromophenyl)carbamothioyl]-3-phenylprop-2-enamide (CID 2887824) is N-[(4-bromophenyl)carbamothioyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[(4-bromophenyl)carbamothioyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[(4-bromophenyl)carbamothioyl]-3-phenylprop-2-enamide is O=C(C=Cc1ccccc1)NC(=S)Nc1ccc(Br)cc1.
What is the InChIKey of N-[(4-bromophenyl)carbamothioyl]-3-phenylprop-2-enamide?
The InChIKey is BTWKAPRQJCWYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2OS/c17-13-7-9-14(10-8-13)18-16(21)19-15(20)11-6-12-4-2-1-3-5-12/h1-11H,(H2,18,19,20,21).
What are the key properties of N-[(4-bromophenyl)carbamothioyl]-3-phenylprop-2-enamide?
N-[(4-bromophenyl)carbamothioyl]-3-phenylprop-2-enamide has a molecular weight of 361.26 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)carbamothioyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 2887824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).