N-(4-bromo-2-carbamothioylphenyl)thiane-2-carboxamide

C13H15BrN2OS2 — CID 82703584

IUPACN-(4-bromo-2-carbamothioylphenyl)thiane-2-carboxamide
SMILESNC(=S)c1cc(Br)ccc1NC(=O)C1CCCCS1
InChIInChI=1S/C13H15BrN2OS2/c14-8-4-5-10(9(7-8)12(15)18)16-13(17)11-3-1-2-6-19-11/h4-5,7,11H,1-3,6H2,(H2,15,18)(H,16,17)
InChIKeyZBIVCUPDRIKBIA-UHFFFAOYSA-N
MW359.31 g/mol
LogP3.31
Rot. Bonds3

About N-(4-bromo-2-carbamothioylphenyl)thiane-2-carboxamide

N-(4-bromo-2-carbamothioylphenyl)thiane-2-carboxamide (PubChem CID 82703584) has the molecular formula C13H15BrN2OS2 and a molecular weight of 359.31 g/mol. Its IUPAC name is N-(4-bromo-2-carbamothioylphenyl)thiane-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-carbamothioylphenyl)thiane-2-carboxamide
PubChem CID82703584
Molecular FormulaC13H15BrN2OS2
Molecular Weight359.31 g/mol
Exact Mass357.98
IUPAC NameN-(4-bromo-2-carbamothioylphenyl)thiane-2-carboxamide
SMILESNC(=S)c1cc(Br)ccc1NC(=O)C1CCCCS1
InChIInChI=1S/C13H15BrN2OS2/c14-8-4-5-10(9(7-8)12(15)18)16-13(17)11-3-1-2-6-19-11/h4-5,7,11H,1-3,6H2,(H2,15,18)(H,16,17)
InChIKeyZBIVCUPDRIKBIA-UHFFFAOYSA-N
XLogP3.31
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-bromo-2-[(E)-N'-hydroxycarbamimidoyl]phenyl]thiolane-2-carboxamide
CID 82703345
N-(4-bromo-2-carbamothioylphenyl)cyclooctanecarboxamide
CID 82695033
N-(4-bromo-2-carbamothioylphenyl)bicyclo[4.1.0]heptane-7-carboxamide
CID 82704193
N-(5-bromo-2-carbamothioylphenyl)cyclopentanecarboxamide
CID 114002608
5-bromo-2-(cyclopentanecarbonylamino)benzoic acid
CID 45434105
N-(4-carbamothioyl-2-chlorophenyl)thiolane-2-carboxamide
CID 114003509
5-bromo-2-(cycloheptanecarbonylamino)benzoic acid
CID 63405295
N-(4-bromo-2-carbamothioylphenyl)-5-methyloxolane-2-carboxamide
CID 82704113
1-(4-bromo-2-carbamothioylphenyl)-3-propan-2-ylurea
CID 82703964
N-(4-amino-2-fluorophenyl)thiane-2-carboxamide
CID 80594241
(2,5-dibromophenyl)-(thian-2-yl)methanone
CID 114373349
N-(5-bromo-2-carbamothioylphenyl)cyclopropanecarboxamide
CID 107798666

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-carbamothioylphenyl)thiane-2-carboxamide?
The IUPAC name of N-(4-bromo-2-carbamothioylphenyl)thiane-2-carboxamide (CID 82703584) is N-(4-bromo-2-carbamothioylphenyl)thiane-2-carboxamide.
What is the SMILES notation for N-(4-bromo-2-carbamothioylphenyl)thiane-2-carboxamide?
The canonical SMILES for N-(4-bromo-2-carbamothioylphenyl)thiane-2-carboxamide is NC(=S)c1cc(Br)ccc1NC(=O)C1CCCCS1.
What is the InChIKey of N-(4-bromo-2-carbamothioylphenyl)thiane-2-carboxamide?
The InChIKey is ZBIVCUPDRIKBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2OS2/c14-8-4-5-10(9(7-8)12(15)18)16-13(17)11-3-1-2-6-19-11/h4-5,7,11H,1-3,6H2,(H2,15,18)(H,16,17).
What are the key properties of N-(4-bromo-2-carbamothioylphenyl)thiane-2-carboxamide?
N-(4-bromo-2-carbamothioylphenyl)thiane-2-carboxamide has a molecular weight of 359.31 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-carbamothioylphenyl)thiane-2-carboxamide is sourced from PubChem (CID 82703584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).