3-bromo-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide

C13H10BrN3O2S2 — CID 3324996

IUPAC3-bromo-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide
SMILESO=C(NC(=S)NNC(=O)c1cccs1)c1cccc(Br)c1
InChIInChI=1S/C13H10BrN3O2S2/c14-9-4-1-3-8(7-9)11(18)15-13(20)17-16-12(19)10-5-2-6-21-10/h1-7H,(H,16,19)(H2,15,17,18,20)
InChIKeyFYDAVNRTAQNCBZ-UHFFFAOYSA-N
MW384.28 g/mol
LogP2.46
Rot. Bonds2

About 3-bromo-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide

3-bromo-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide (PubChem CID 3324996) has the molecular formula C13H10BrN3O2S2 and a molecular weight of 384.28 g/mol. Its IUPAC name is 3-bromo-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide
PubChem CID3324996
Molecular FormulaC13H10BrN3O2S2
Molecular Weight384.28 g/mol
Exact Mass382.94
IUPAC Name3-bromo-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide
SMILESO=C(NC(=S)NNC(=O)c1cccs1)c1cccc(Br)c1
InChIInChI=1S/C13H10BrN3O2S2/c14-9-4-1-3-8(7-9)11(18)15-13(20)17-16-12(19)10-5-2-6-21-10/h1-7H,(H,16,19)(H2,15,17,18,20)
InChIKeyFYDAVNRTAQNCBZ-UHFFFAOYSA-N
XLogP2.46
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromophenyl)carbamothioyl]thiophene-2-carboxamide
CID 17099615
3-bromo-4-propan-2-yloxy-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide
CID 17356072
3-bromo-N-(thiophen-2-ylmethylcarbamothioyl)benzamide
CID 54791822
1-(4-bromophenyl)-3-(thiophene-2-carbonylamino)thiourea
CID 18708934
(3-bromophenyl)-thiophen-2-ylmethanone
CID 5305254
2-fluoro-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide
CID 3324993
2-(4-bromo-2-methylphenoxy)-N-[(thiophene-2-carbonylamino)carbamothioyl]acetamide
CID 3491325
4-[(2R)-butan-2-yl]oxy-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide
CID 40628567
4-phenylmethoxy-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide
CID 3322125
N'-[2-(3-bromophenoxy)acetyl]thiophene-2-carbohydrazide
CID 35933556
N-[(thiophene-2-carbonylamino)carbamothioyl]-1-benzofuran-2-carboxamide
CID 3319055
N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 28639659

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide?
The IUPAC name of 3-bromo-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide (CID 3324996) is 3-bromo-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide is O=C(NC(=S)NNC(=O)c1cccs1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide?
The InChIKey is FYDAVNRTAQNCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O2S2/c14-9-4-1-3-8(7-9)11(18)15-13(20)17-16-12(19)10-5-2-6-21-10/h1-7H,(H,16,19)(H2,15,17,18,20).
What are the key properties of 3-bromo-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide?
3-bromo-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide has a molecular weight of 384.28 g/mol, XLogP of 2.46, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide is sourced from PubChem (CID 3324996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).