N-(4-bromophenyl)-1,3,5-trithiane-2-carboxamide

C10H10BrNOS3 — CID 716608

IUPACN-(4-bromophenyl)-1,3,5-trithiane-2-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)C1SCSCS1
InChIInChI=1S/C10H10BrNOS3/c11-7-1-3-8(4-2-7)12-9(13)10-15-5-14-6-16-10/h1-4,10H,5-6H2,(H,12,13)
InChIKeyWBRXKWVNIVAVJR-UHFFFAOYSA-N
MW336.30 g/mol
LogP3.84
Rot. Bonds2

About N-(4-bromophenyl)-1,3,5-trithiane-2-carboxamide

N-(4-bromophenyl)-1,3,5-trithiane-2-carboxamide (PubChem CID 716608) has the molecular formula C10H10BrNOS3 and a molecular weight of 336.30 g/mol. Its IUPAC name is N-(4-bromophenyl)-1,3,5-trithiane-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-1,3,5-trithiane-2-carboxamide
PubChem CID716608
Molecular FormulaC10H10BrNOS3
Molecular Weight336.30 g/mol
Exact Mass334.91
IUPAC NameN-(4-bromophenyl)-1,3,5-trithiane-2-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)C1SCSCS1
InChIInChI=1S/C10H10BrNOS3/c11-7-1-3-8(4-2-7)12-9(13)10-15-5-14-6-16-10/h1-4,10H,5-6H2,(H,12,13)
InChIKeyWBRXKWVNIVAVJR-UHFFFAOYSA-N
XLogP3.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromophenyl)cyclohexanecarboxamide
CID 531820
(1S,8S)-N-(4-bromophenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 950516
N-(4-bromophenyl)-4-(cyclopropanecarbonylamino)benzamide
CID 26913884
N-(4-bromophenyl)-2-methoxycyclopropane-1-carboxamide
CID 164645796
(1S,6R)-6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6951024
2-amino-N-(4-bromophenyl)cyclohexane-1-carboxamide
CID 64816780
(4-bromophenyl)urea
CID 16074
N-(4-bromophenyl)-5-methyloxolane-2-carboxamide
CID 80949197
4-[[6-[(4-bromophenyl)carbamoyl]cyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 18873840
2-amino-N-(4-bromophenyl)cyclopentane-1-carboxamide;hydrochloride
CID 119670339
N-(4-bromophenyl)-4-methoxycyclohexane-1-carboxamide
CID 112520991
(1R,2R,5R,6S)-6-[(4-bromophenyl)carbamoyl]-2,5-diphenylcyclohex-3-ene-1-carboxylic acid
CID 124780827

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-1,3,5-trithiane-2-carboxamide?
The IUPAC name of N-(4-bromophenyl)-1,3,5-trithiane-2-carboxamide (CID 716608) is N-(4-bromophenyl)-1,3,5-trithiane-2-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-1,3,5-trithiane-2-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-1,3,5-trithiane-2-carboxamide is O=C(Nc1ccc(Br)cc1)C1SCSCS1.
What is the InChIKey of N-(4-bromophenyl)-1,3,5-trithiane-2-carboxamide?
The InChIKey is WBRXKWVNIVAVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNOS3/c11-7-1-3-8(4-2-7)12-9(13)10-15-5-14-6-16-10/h1-4,10H,5-6H2,(H,12,13).
What are the key properties of N-(4-bromophenyl)-1,3,5-trithiane-2-carboxamide?
N-(4-bromophenyl)-1,3,5-trithiane-2-carboxamide has a molecular weight of 336.30 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-1,3,5-trithiane-2-carboxamide is sourced from PubChem (CID 716608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).