N-(4-bromo-2-carbamothioylphenyl)-4-propan-2-ylthiadiazole-5-carboxamide

C13H13BrN4OS2 — CID 82694099

IUPACN-(4-bromo-2-carbamothioylphenyl)-4-propan-2-ylthiadiazole-5-carboxamide
SMILESCC(C)c1nnsc1C(=O)Nc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C13H13BrN4OS2/c1-6(2)10-11(21-18-17-10)13(19)16-9-4-3-7(14)5-8(9)12(15)20/h3-6H,1-2H3,(H2,15,20)(H,16,19)
InChIKeyNBOFCSIDAGKVDV-UHFFFAOYSA-N
MW385.31 g/mol
LogP3.31
Rot. Bonds4

About N-(4-bromo-2-carbamothioylphenyl)-4-propan-2-ylthiadiazole-5-carboxamide

N-(4-bromo-2-carbamothioylphenyl)-4-propan-2-ylthiadiazole-5-carboxamide (PubChem CID 82694099) has the molecular formula C13H13BrN4OS2 and a molecular weight of 385.31 g/mol. Its IUPAC name is N-(4-bromo-2-carbamothioylphenyl)-4-propan-2-ylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-carbamothioylphenyl)-4-propan-2-ylthiadiazole-5-carboxamide
PubChem CID82694099
Molecular FormulaC13H13BrN4OS2
Molecular Weight385.31 g/mol
Exact Mass383.97
IUPAC NameN-(4-bromo-2-carbamothioylphenyl)-4-propan-2-ylthiadiazole-5-carboxamide
SMILESCC(C)c1nnsc1C(=O)Nc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C13H13BrN4OS2/c1-6(2)10-11(21-18-17-10)13(19)16-9-4-3-7(14)5-8(9)12(15)20/h3-6H,1-2H3,(H2,15,20)(H,16,19)
InChIKeyNBOFCSIDAGKVDV-UHFFFAOYSA-N
XLogP3.31
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.31
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-2-ethylphenyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 81290411
N-(4-amino-2-bromophenyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 65206995
5-amino-2-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]benzoic acid
CID 65206662
N-(4-bromo-2-carbamothioylphenyl)-2-methylpropanamide
CID 82703957
N-(3-carbamothioylphenyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204613
N-(2-carbamothioyl-3-fluorophenyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204662
N-(4-bromo-2-carbamothioylphenyl)benzamide
CID 82703506
1-(4-bromo-2-carbamothioylphenyl)-3-propan-2-ylurea
CID 82703964
3-bromo-N-(4-bromo-2-carbamothioylphenyl)benzamide
CID 82703358
N-(4-bromo-2-carbamothioylphenyl)pyridine-4-carboxamide
CID 82704416
N-(2-amino-5-methoxyphenyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204688
N-(3-bromo-4-fluorophenyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 104779437

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-carbamothioylphenyl)-4-propan-2-ylthiadiazole-5-carboxamide?
The IUPAC name of N-(4-bromo-2-carbamothioylphenyl)-4-propan-2-ylthiadiazole-5-carboxamide (CID 82694099) is N-(4-bromo-2-carbamothioylphenyl)-4-propan-2-ylthiadiazole-5-carboxamide.
What is the SMILES notation for N-(4-bromo-2-carbamothioylphenyl)-4-propan-2-ylthiadiazole-5-carboxamide?
The canonical SMILES for N-(4-bromo-2-carbamothioylphenyl)-4-propan-2-ylthiadiazole-5-carboxamide is CC(C)c1nnsc1C(=O)Nc1ccc(Br)cc1C(N)=S.
What is the InChIKey of N-(4-bromo-2-carbamothioylphenyl)-4-propan-2-ylthiadiazole-5-carboxamide?
The InChIKey is NBOFCSIDAGKVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4OS2/c1-6(2)10-11(21-18-17-10)13(19)16-9-4-3-7(14)5-8(9)12(15)20/h3-6H,1-2H3,(H2,15,20)(H,16,19).
What are the key properties of N-(4-bromo-2-carbamothioylphenyl)-4-propan-2-ylthiadiazole-5-carboxamide?
N-(4-bromo-2-carbamothioylphenyl)-4-propan-2-ylthiadiazole-5-carboxamide has a molecular weight of 385.31 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-carbamothioylphenyl)-4-propan-2-ylthiadiazole-5-carboxamide is sourced from PubChem (CID 82694099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).