N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propan-2-ylthiadiazole-5-carboxamide

C11H19N3O2S2 — CID 114171221

IUPACN-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propan-2-ylthiadiazole-5-carboxamide
SMILESCC(C)c1nnsc1C(=O)NCCSCCCO
InChIInChI=1S/C11H19N3O2S2/c1-8(2)9-10(18-14-13-9)11(16)12-4-7-17-6-3-5-15/h8,15H,3-7H2,1-2H3,(H,12,16)
InChIKeyISVSLNMQQYQCBS-UHFFFAOYSA-N
MW289.43 g/mol
LogP1.51
Rot. Bonds8

About N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propan-2-ylthiadiazole-5-carboxamide

N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propan-2-ylthiadiazole-5-carboxamide (PubChem CID 114171221) has the molecular formula C11H19N3O2S2 and a molecular weight of 289.43 g/mol. Its IUPAC name is N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propan-2-ylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propan-2-ylthiadiazole-5-carboxamide
PubChem CID114171221
Molecular FormulaC11H19N3O2S2
Molecular Weight289.43 g/mol
Exact Mass289.09
IUPAC NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propan-2-ylthiadiazole-5-carboxamide
SMILESCC(C)c1nnsc1C(=O)NCCSCCCO
InChIInChI=1S/C11H19N3O2S2/c1-8(2)9-10(18-14-13-9)11(16)12-4-7-17-6-3-5-15/h8,15H,3-7H2,1-2H3,(H,12,16)
InChIKeyISVSLNMQQYQCBS-UHFFFAOYSA-N
XLogP1.51
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-hydroxypropyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204185
4-ethyl-N-[2-(3-hydroxypropylsulfanyl)ethyl]thiadiazole-5-carboxamide
CID 103800680
N-[3-(methylamino)propyl]-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204488
N-(4-iodobutyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 106846443
N-[2-(ethylamino)ethyl]-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204345
N-(2-cyanoethyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204219
N-[2-(2-hydroxypropylamino)ethyl]-4-propan-2-ylthiadiazole-5-carboxamide
CID 113430435
N-(2-amino-2-sulfanylideneethyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204663
2-ethyl-2-[[(4-propan-2-ylthiadiazole-5-carbonyl)amino]methyl]butanoic acid
CID 115429419
3-methyl-2-[[(4-propan-2-ylthiadiazole-5-carbonyl)amino]methyl]butanoic acid
CID 65214959
N-(3-hydroxypropyl)-N,4-di(propan-2-yl)thiadiazole-5-carboxamide
CID 65204482
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-propan-2-ylthiadiazole-5-carboxamide
CID 79245995

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propan-2-ylthiadiazole-5-carboxamide?
The IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propan-2-ylthiadiazole-5-carboxamide (CID 114171221) is N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propan-2-ylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propan-2-ylthiadiazole-5-carboxamide?
The canonical SMILES for N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propan-2-ylthiadiazole-5-carboxamide is CC(C)c1nnsc1C(=O)NCCSCCCO.
What is the InChIKey of N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propan-2-ylthiadiazole-5-carboxamide?
The InChIKey is ISVSLNMQQYQCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S2/c1-8(2)9-10(18-14-13-9)11(16)12-4-7-17-6-3-5-15/h8,15H,3-7H2,1-2H3,(H,12,16).
What are the key properties of N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propan-2-ylthiadiazole-5-carboxamide?
N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propan-2-ylthiadiazole-5-carboxamide has a molecular weight of 289.43 g/mol, XLogP of 1.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-propan-2-ylthiadiazole-5-carboxamide is sourced from PubChem (CID 114171221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).