N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methylthiadiazole-5-carboxamide

C10H13N5OS3 — CID 121029144

IUPACN-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methylthiadiazole-5-carboxamide
SMILESCCCCSc1nnc(NC(=O)c2snnc2C)s1
InChIInChI=1S/C10H13N5OS3/c1-3-4-5-17-10-14-13-9(18-10)11-8(16)7-6(2)12-15-19-7/h3-5H2,1-2H3,(H,11,13,16)
InChIKeyLRJQAFWVKPVYTQ-UHFFFAOYSA-N
MW315.45 g/mol
LogP2.84
Rot. Bonds6

About N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methylthiadiazole-5-carboxamide

N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methylthiadiazole-5-carboxamide (PubChem CID 121029144) has the molecular formula C10H13N5OS3 and a molecular weight of 315.45 g/mol. Its IUPAC name is N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methylthiadiazole-5-carboxamide
PubChem CID121029144
Molecular FormulaC10H13N5OS3
Molecular Weight315.45 g/mol
Exact Mass315.03
IUPAC NameN-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methylthiadiazole-5-carboxamide
SMILESCCCCSc1nnc(NC(=O)c2snnc2C)s1
InChIInChI=1S/C10H13N5OS3/c1-3-4-5-17-10-14-13-9(18-10)11-8(16)7-6(2)12-15-19-7/h3-5H2,1-2H3,(H,11,13,16)
InChIKeyLRJQAFWVKPVYTQ-UHFFFAOYSA-N
XLogP2.84
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide
CID 121029160
N-[5-[(2,5-difluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-methylthiadiazole-5-carboxamide
CID 121029235
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3-dimethylbutanamide
CID 19228550
2-[[5-[(4-ethylthiadiazole-5-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 65205894
5-butylsulfanyl-N-methyl-1,3,4-thiadiazol-2-amine
CID 14601483
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methoxy-1-methylpyrazole-4-carboxamide
CID 29270434
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,5-dichloro-4-methoxybenzamide
CID 18848652
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 19228448
3,5-dimethyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-4-carboxamide
CID 46300062
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenyl)acetamide
CID 19114647
N-[5-(cyclopentylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-4-ethylthiadiazole-5-carboxamide
CID 171343250
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-hydroxy-4,6-dimethylphenyl)-1H-pyrazole-5-carboxamide
CID 135785417

Frequently Asked Questions

What is the IUPAC name of N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methylthiadiazole-5-carboxamide?
The IUPAC name of N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methylthiadiazole-5-carboxamide (CID 121029144) is N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methylthiadiazole-5-carboxamide is CCCCSc1nnc(NC(=O)c2snnc2C)s1.
What is the InChIKey of N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methylthiadiazole-5-carboxamide?
The InChIKey is LRJQAFWVKPVYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5OS3/c1-3-4-5-17-10-14-13-9(18-10)11-8(16)7-6(2)12-15-19-7/h3-5H2,1-2H3,(H,11,13,16).
What are the key properties of N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methylthiadiazole-5-carboxamide?
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methylthiadiazole-5-carboxamide has a molecular weight of 315.45 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 121029144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).