N-(3-bromophenyl)-2-phenyl-1,3-thiazinane-3-carbothioamide

C17H17BrN2S2 — CID 12783516

IUPACN-(3-bromophenyl)-2-phenyl-1,3-thiazinane-3-carbothioamide
SMILESS=C(Nc1cccc(Br)c1)N1CCCSC1c1ccccc1
InChIInChI=1S/C17H17BrN2S2/c18-14-8-4-9-15(12-14)19-17(21)20-10-5-11-22-16(20)13-6-2-1-3-7-13/h1-4,6-9,12,16H,5,10-11H2,(H,19,21)
InChIKeyJGRWTLVVIDOKDZ-UHFFFAOYSA-N
MW393.38 g/mol
LogP5.28
Rot. Bonds2

About N-(3-bromophenyl)-2-phenyl-1,3-thiazinane-3-carbothioamide

N-(3-bromophenyl)-2-phenyl-1,3-thiazinane-3-carbothioamide (PubChem CID 12783516) has the molecular formula C17H17BrN2S2 and a molecular weight of 393.38 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-phenyl-1,3-thiazinane-3-carbothioamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-phenyl-1,3-thiazinane-3-carbothioamide
PubChem CID12783516
Molecular FormulaC17H17BrN2S2
Molecular Weight393.38 g/mol
Exact Mass392.00
IUPAC NameN-(3-bromophenyl)-2-phenyl-1,3-thiazinane-3-carbothioamide
SMILESS=C(Nc1cccc(Br)c1)N1CCCSC1c1ccccc1
InChIInChI=1S/C17H17BrN2S2/c18-14-8-4-9-15(12-14)19-17(21)20-10-5-11-22-16(20)13-6-2-1-3-7-13/h1-4,6-9,12,16H,5,10-11H2,(H,19,21)
InChIKeyJGRWTLVVIDOKDZ-UHFFFAOYSA-N
XLogP5.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.38
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide
CID 1043560
(2R)-N-(3-bromophenyl)-4-methyl-2-phenylpiperazine-1-carbothioamide
CID 9237779
(2S)-1-[(3-bromophenyl)carbamothioyl]pyrrolidine-2-carboxamide
CID 9235389
4-(azepane-1-carbonyl)-N-(3-bromophenyl)piperidine-1-carbothioamide
CID 9237940
(1S)-N-(3-bromophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 9236195
N-phenyl-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carbothioamide
CID 113241526
2-(4-bromophenyl)-N-(3-fluorophenyl)-1,3-thiazolidine-3-carboxamide
CID 122328956
1-[(3-bromophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61191507
(1S)-N-(3-methylphenyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136150
N-(3-bromophenyl)-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide
CID 55741021
(2R)-2-(3-phenoxyphenyl)-N-phenyl-1,3-thiazolidine-3-carboxamide
CID 1025278
1-(3-bromophenyl)-3-(4-phenoxyphenyl)thiourea
CID 7342651

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-phenyl-1,3-thiazinane-3-carbothioamide?
The IUPAC name of N-(3-bromophenyl)-2-phenyl-1,3-thiazinane-3-carbothioamide (CID 12783516) is N-(3-bromophenyl)-2-phenyl-1,3-thiazinane-3-carbothioamide.
What is the SMILES notation for N-(3-bromophenyl)-2-phenyl-1,3-thiazinane-3-carbothioamide?
The canonical SMILES for N-(3-bromophenyl)-2-phenyl-1,3-thiazinane-3-carbothioamide is S=C(Nc1cccc(Br)c1)N1CCCSC1c1ccccc1.
What is the InChIKey of N-(3-bromophenyl)-2-phenyl-1,3-thiazinane-3-carbothioamide?
The InChIKey is JGRWTLVVIDOKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2S2/c18-14-8-4-9-15(12-14)19-17(21)20-10-5-11-22-16(20)13-6-2-1-3-7-13/h1-4,6-9,12,16H,5,10-11H2,(H,19,21).
What are the key properties of N-(3-bromophenyl)-2-phenyl-1,3-thiazinane-3-carbothioamide?
N-(3-bromophenyl)-2-phenyl-1,3-thiazinane-3-carbothioamide has a molecular weight of 393.38 g/mol, XLogP of 5.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-phenyl-1,3-thiazinane-3-carbothioamide is sourced from PubChem (CID 12783516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).