2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(diaminomethylidene)carbamimidothioate

C8H13N7O2S — CID 83083017

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C8H13N7O2S/c1-5-12-4-6(15(16)17)14(5)2-3-18-8(11)13-7(9)10/h4H,2-3H2,1H3,(H5,9,10,11,13)
InChIKeyCKDUMWDEIRFENH-UHFFFAOYSA-N
MW271.31 g/mol
LogP0.04
Rot. Bonds4

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(diaminomethylidene)carbamimidothioate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(diaminomethylidene)carbamimidothioate (PubChem CID 83083017) has the molecular formula C8H13N7O2S and a molecular weight of 271.31 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(diaminomethylidene)carbamimidothioate
PubChem CID83083017
Molecular FormulaC8H13N7O2S
Molecular Weight271.31 g/mol
Exact Mass271.09
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C8H13N7O2S/c1-5-12-4-6(15(16)17)14(5)2-3-18-8(11)13-7(9)10/h4H,2-3H2,1H3,(H5,9,10,11,13)
InChIKeyCKDUMWDEIRFENH-UHFFFAOYSA-N
XLogP0.04
TPSA149.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

2-methyl-1-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethyl]-5-nitroimidazole
CID 13376192
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[2-(diaminomethylideneamino)-2-oxoethoxy]acetate
CID 11278866
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 87813191
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 173359449
methyl 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]acetate
CID 156579839
ethane;2-methyl-5-nitro-1-propylimidazole
CID 144763653
2-(2-methyl-5-nitroimidazol-1-yl)ethanol carbonate
CID 68777643
3-methyl-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]aniline
CID 43302835
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-hydroxypiperidine-1-carbodithioate
CID 70685970
ethyl 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanylcarbothioyl]piperidine-4-carboxylate
CID 70696442
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-chloroacetate
CID 13339446
5-tert-butyl-1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]triazol-4-amine
CID 79537112

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(diaminomethylidene)carbamimidothioate (CID 83083017) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(diaminomethylidene)carbamimidothioate is [H]/N=C(\N=C(N)N)SCCn1c([N+](=O)[O-])cnc1C.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(diaminomethylidene)carbamimidothioate?
The InChIKey is CKDUMWDEIRFENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N7O2S/c1-5-12-4-6(15(16)17)14(5)2-3-18-8(11)13-7(9)10/h4H,2-3H2,1H3,(H5,9,10,11,13).
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(diaminomethylidene)carbamimidothioate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(diaminomethylidene)carbamimidothioate has a molecular weight of 271.31 g/mol, XLogP of 0.04, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83083017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).