N-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine

C11H12N4O2S2 — CID 9308412

IUPACN-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine
SMILESCNc1nnc(S[C@H](C)c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C11H12N4O2S2/c1-7(18-11-14-13-10(12-2)19-11)8-4-3-5-9(6-8)15(16)17/h3-7H,1-2H3,(H,12,13)/t7-/m1/s1
InChIKeyKIOHAQIUYUWLGT-SSDOTTSWSA-N
MW296.38 g/mol
LogP3.34
Rot. Bonds5

About N-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine

N-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine (PubChem CID 9308412) has the molecular formula C11H12N4O2S2 and a molecular weight of 296.38 g/mol. Its IUPAC name is N-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine
PubChem CID9308412
Molecular FormulaC11H12N4O2S2
Molecular Weight296.38 g/mol
Exact Mass296.04
IUPAC NameN-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine
SMILESCNc1nnc(S[C@H](C)c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C11H12N4O2S2/c1-7(18-11-14-13-10(12-2)19-11)8-4-3-5-9(6-8)15(16)17/h3-7H,1-2H3,(H,12,13)/t7-/m1/s1
InChIKeyKIOHAQIUYUWLGT-SSDOTTSWSA-N
XLogP3.34
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfanyl-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-thiadiazole
CID 25439389
2-[(1S)-1-(3-nitrophenyl)ethyl]sulfanylpyrimidine
CID 25438448
2-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylpyrimidine
CID 25438445
4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-1,2,4-triazole
CID 17422817
4-methyl-3-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 8977675
5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1-propan-2-yltetrazole
CID 40855787
4-cyclopropyl-3-methyl-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 8959668
2-(furan-2-yl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole
CID 18091401
2-(2,4-dimethyl-1,3-thiazol-5-yl)-5-[1-(3-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazole
CID 46531374
3-benzyl-4-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,2,4-triazole
CID 25438457
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
4-methyl-3-[1-(3-nitrophenyl)ethylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 17419952

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine (CID 9308412) is N-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine is CNc1nnc(S[C@H](C)c2cccc([N+](=O)[O-])c2)s1.
What is the InChIKey of N-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine?
The InChIKey is KIOHAQIUYUWLGT-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H12N4O2S2/c1-7(18-11-14-13-10(12-2)19-11)8-4-3-5-9(6-8)15(16)17/h3-7H,1-2H3,(H,12,13)/t7-/m1/s1.
What are the key properties of N-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine?
N-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine has a molecular weight of 296.38 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[(1R)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 9308412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).