5-(3-amino-5-nitrophenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine

C10H11N5O2S2 — CID 80883642

IUPAC5-(3-amino-5-nitrophenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
SMILESCN(C)c1nnc(Sc2cc(N)cc([N+](=O)[O-])c2)s1
InChIInChI=1S/C10H11N5O2S2/c1-14(2)9-12-13-10(19-9)18-8-4-6(11)3-7(5-8)15(16)17/h3-5H,11H2,1-2H3
InChIKeySRCWUWJROVHELI-UHFFFAOYSA-N
MW297.37 g/mol
LogP2.25
Rot. Bonds4

About 5-(3-amino-5-nitrophenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine

5-(3-amino-5-nitrophenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine (PubChem CID 80883642) has the molecular formula C10H11N5O2S2 and a molecular weight of 297.37 g/mol. Its IUPAC name is 5-(3-amino-5-nitrophenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(3-amino-5-nitrophenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
PubChem CID80883642
Molecular FormulaC10H11N5O2S2
Molecular Weight297.37 g/mol
Exact Mass297.04
IUPAC Name5-(3-amino-5-nitrophenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
SMILESCN(C)c1nnc(Sc2cc(N)cc([N+](=O)[O-])c2)s1
InChIInChI=1S/C10H11N5O2S2/c1-14(2)9-12-13-10(19-9)18-8-4-6(11)3-7(5-8)15(16)17/h3-5H,11H2,1-2H3
InChIKeySRCWUWJROVHELI-UHFFFAOYSA-N
XLogP2.25
TPSA98.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.37
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(4-aminophenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 63737803
4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-nitrobenzoic acid
CID 104500013
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitroaniline
CID 80883786
N-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitroaniline
CID 115384349
5-(3-fluoro-2-nitrophenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 63738179
3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-nitroaniline
CID 102926909
5-(6-hydrazinyl-5-nitropyrimidin-4-yl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 80931340
3-(4-bromophenyl)sulfanyl-5-nitroaniline
CID 80893175
4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pyridine-2-carboxylic acid
CID 63736937
N,N-dimethyl-5-[6-(methylamino)-5-nitropyrimidin-4-yl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 80882840
N,N-dimethyl-5-[[6-(methylamino)-3-nitro-2-pyridinyl]sulfanyl]-1,3,4-thiadiazol-2-amine
CID 80883841
5-[4-[(1S)-1-aminoethyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 63738712

Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-5-nitrophenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(3-amino-5-nitrophenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine (CID 80883642) is 5-(3-amino-5-nitrophenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(3-amino-5-nitrophenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(3-amino-5-nitrophenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine is CN(C)c1nnc(Sc2cc(N)cc([N+](=O)[O-])c2)s1.
What is the InChIKey of 5-(3-amino-5-nitrophenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The InChIKey is SRCWUWJROVHELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O2S2/c1-14(2)9-12-13-10(19-9)18-8-4-6(11)3-7(5-8)15(16)17/h3-5H,11H2,1-2H3.
What are the key properties of 5-(3-amino-5-nitrophenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
5-(3-amino-5-nitrophenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine has a molecular weight of 297.37 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-5-nitrophenyl)sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80883642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).