N-[(3-bromophenyl)carbamothioyl]thiophene-2-carboxamide

C12H9BrN2OS2 — CID 17099615

IUPACN-[(3-bromophenyl)carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1cccc(Br)c1)c1cccs1
InChIInChI=1S/C12H9BrN2OS2/c13-8-3-1-4-9(7-8)14-12(17)15-11(16)10-5-2-6-18-10/h1-7H,(H2,14,15,16,17)
InChIKeyHTMVDKFHWAWMNX-UHFFFAOYSA-N
MW341.26 g/mol
LogP3.64
Rot. Bonds2

About N-[(3-bromophenyl)carbamothioyl]thiophene-2-carboxamide

N-[(3-bromophenyl)carbamothioyl]thiophene-2-carboxamide (PubChem CID 17099615) has the molecular formula C12H9BrN2OS2 and a molecular weight of 341.26 g/mol. Its IUPAC name is N-[(3-bromophenyl)carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)carbamothioyl]thiophene-2-carboxamide
PubChem CID17099615
Molecular FormulaC12H9BrN2OS2
Molecular Weight341.26 g/mol
Exact Mass339.93
IUPAC NameN-[(3-bromophenyl)carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1cccc(Br)c1)c1cccs1
InChIInChI=1S/C12H9BrN2OS2/c13-8-3-1-4-9(7-8)14-12(17)15-11(16)10-5-2-6-18-10/h1-7H,(H2,14,15,16,17)
InChIKeyHTMVDKFHWAWMNX-UHFFFAOYSA-N
XLogP3.64
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.26
LogP ≤ 53.64
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-(phenylcarbamothioyl)thiophene-2-carboxamide
CID 817333
N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 28639659
N-[(3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide
CID 739011
3-bromo-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide
CID 3324996
N-[[3-(difluoromethylsulfanyl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 3581206
N-[3-(2-methylpropanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide
CID 17099700
1-(4-bromophenyl)-3-(thiophene-2-carbonylamino)thiourea
CID 18708934
N-(3-carbamothioylphenyl)thiophene-2-carboxamide
CID 24696686
N-[(3-bromophenyl)carbamothioyl]naphthalene-1-carboxamide
CID 4197624
1-(3-methoxyphenyl)-3-(thiophene-2-carbonylamino)thiourea
CID 8000996
N-[4-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-2-methoxyphenyl]thiophene-2-carboxamide
CID 17317061
N-[[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]carbamothioyl]thiophene-2-carboxamide
CID 42579611

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[(3-bromophenyl)carbamothioyl]thiophene-2-carboxamide (CID 17099615) is N-[(3-bromophenyl)carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(3-bromophenyl)carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(3-bromophenyl)carbamothioyl]thiophene-2-carboxamide is O=C(NC(=S)Nc1cccc(Br)c1)c1cccs1.
What is the InChIKey of N-[(3-bromophenyl)carbamothioyl]thiophene-2-carboxamide?
The InChIKey is HTMVDKFHWAWMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2OS2/c13-8-3-1-4-9(7-8)14-12(17)15-11(16)10-5-2-6-18-10/h1-7H,(H2,14,15,16,17).
What are the key properties of N-[(3-bromophenyl)carbamothioyl]thiophene-2-carboxamide?
N-[(3-bromophenyl)carbamothioyl]thiophene-2-carboxamide has a molecular weight of 341.26 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 17099615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).