N-(3-carbamothioylphenyl)-4-propan-2-ylthiadiazole-5-carboxamide

C13H14N4OS2 — CID 65204613

IUPACN-(3-carbamothioylphenyl)-4-propan-2-ylthiadiazole-5-carboxamide
SMILESCC(C)c1nnsc1C(=O)Nc1cccc(C(N)=S)c1
InChIInChI=1S/C13H14N4OS2/c1-7(2)10-11(20-17-16-10)13(18)15-9-5-3-4-8(6-9)12(14)19/h3-7H,1-2H3,(H2,14,19)(H,15,18)
InChIKeyCJDYNEYDZAIYCU-UHFFFAOYSA-N
MW306.42 g/mol
LogP2.55
Rot. Bonds4

About N-(3-carbamothioylphenyl)-4-propan-2-ylthiadiazole-5-carboxamide

N-(3-carbamothioylphenyl)-4-propan-2-ylthiadiazole-5-carboxamide (PubChem CID 65204613) has the molecular formula C13H14N4OS2 and a molecular weight of 306.42 g/mol. Its IUPAC name is N-(3-carbamothioylphenyl)-4-propan-2-ylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-carbamothioylphenyl)-4-propan-2-ylthiadiazole-5-carboxamide
PubChem CID65204613
Molecular FormulaC13H14N4OS2
Molecular Weight306.42 g/mol
Exact Mass306.06
IUPAC NameN-(3-carbamothioylphenyl)-4-propan-2-ylthiadiazole-5-carboxamide
SMILESCC(C)c1nnsc1C(=O)Nc1cccc(C(N)=S)c1
InChIInChI=1S/C13H14N4OS2/c1-7(2)10-11(20-17-16-10)13(18)15-9-5-3-4-8(6-9)12(14)19/h3-7H,1-2H3,(H2,14,19)(H,15,18)
InChIKeyCJDYNEYDZAIYCU-UHFFFAOYSA-N
XLogP2.55
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.42
LogP ≤ 52.55
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-[3-(hydroxymethyl)phenyl]-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204481
N-(3-carbamothioyl-4-fluorophenyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204324
N-(2-carbamothioyl-3-fluorophenyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204662
N-(3-bromo-4-fluorophenyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 104779437
N-(4-bromo-2-carbamothioylphenyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 82694099
3-carbamothioyl-N-(3-carbamoylphenyl)benzamide
CID 107811391
N-(3-carbamothioylphenyl)-3,5-dimethylbenzamide
CID 24707336
5-amino-2-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]benzoic acid
CID 65206662
N-(3-carbamothioylphenyl)-3,4-dihydroxybenzamide
CID 107728355
N-(3-carbamothioylphenyl)-2-propan-2-yloxyacetamide
CID 24707621
N-(3-carbamothioylphenyl)-4-hydroxybenzamide
CID 24695389
N-(3-carbamothioylphenyl)thiophene-2-carboxamide
CID 24696686

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamothioylphenyl)-4-propan-2-ylthiadiazole-5-carboxamide?
The IUPAC name of N-(3-carbamothioylphenyl)-4-propan-2-ylthiadiazole-5-carboxamide (CID 65204613) is N-(3-carbamothioylphenyl)-4-propan-2-ylthiadiazole-5-carboxamide.
What is the SMILES notation for N-(3-carbamothioylphenyl)-4-propan-2-ylthiadiazole-5-carboxamide?
The canonical SMILES for N-(3-carbamothioylphenyl)-4-propan-2-ylthiadiazole-5-carboxamide is CC(C)c1nnsc1C(=O)Nc1cccc(C(N)=S)c1.
What is the InChIKey of N-(3-carbamothioylphenyl)-4-propan-2-ylthiadiazole-5-carboxamide?
The InChIKey is CJDYNEYDZAIYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS2/c1-7(2)10-11(20-17-16-10)13(18)15-9-5-3-4-8(6-9)12(14)19/h3-7H,1-2H3,(H2,14,19)(H,15,18).
What are the key properties of N-(3-carbamothioylphenyl)-4-propan-2-ylthiadiazole-5-carboxamide?
N-(3-carbamothioylphenyl)-4-propan-2-ylthiadiazole-5-carboxamide has a molecular weight of 306.42 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamothioylphenyl)-4-propan-2-ylthiadiazole-5-carboxamide is sourced from PubChem (CID 65204613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).