2-methyl-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine

C7H14N2O2S — CID 4516477

IUPAC2-methyl-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine
SMILESCSC(=C[N+](=O)[O-])NCC(C)C
InChIInChI=1S/C7H14N2O2S/c1-6(2)4-8-7(12-3)5-9(10)11/h5-6,8H,4H2,1-3H3
InChIKeyVHLMFCRBKTZDCX-UHFFFAOYSA-N
MW190.27 g/mol
LogP1.67
Rot. Bonds5

About 2-methyl-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine

2-methyl-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine (PubChem CID 4516477) has the molecular formula C7H14N2O2S and a molecular weight of 190.27 g/mol. Its IUPAC name is 2-methyl-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine
PubChem CID4516477
Molecular FormulaC7H14N2O2S
Molecular Weight190.27 g/mol
Exact Mass190.08
IUPAC Name2-methyl-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine
SMILESCSC(=C[N+](=O)[O-])NCC(C)C
InChIInChI=1S/C7H14N2O2S/c1-6(2)4-8-7(12-3)5-9(10)11/h5-6,8H,4H2,1-3H3
InChIKeyVHLMFCRBKTZDCX-UHFFFAOYSA-N
XLogP1.67
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-(cyclohexylmethyl)-1-methylsulfanyl-2-nitroethenamine
CID 69073433
(Z)-N-[2-(1,3-dioxolan-2-yl)ethyl]-1-methylsulfanyl-2-nitroethenamine
CID 142086855
1-methylsulfanyl-2-nitro-N-(trideuteriomethyl)ethenamine
CID 131668153
1-methylsulfanyl-2-nitro-N-[2-(oxolan-3-yl)ethyl]ethenamine
CID 67621511
(Z)-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-methylsulfanyl-2-nitroethenamine
CID 142086890
(E)-3-(6-chloro-3-pyridinyl)-N-(2-methylpropyl)-1-nitrobut-1-en-2-amine
CID 87286513
[5-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]furan-2-yl]methanol
CID 70401206
2,4-dimethyl-3-(nitromethylidene)pentane
CID 59382813
2-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]pyridin-3-ol
CID 70620345
(Z)-N-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-methylsulfanyl-2-nitroethenamine
CID 20559411
N,N,4-trimethyl-5-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]furan-2-amine
CID 70514260
1-(2-methylpropyl)-3-(2-oxoethyl)urea
CID 117235660

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine?
The IUPAC name of 2-methyl-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine (CID 4516477) is 2-methyl-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine.
What is the SMILES notation for 2-methyl-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine?
The canonical SMILES for 2-methyl-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine is CSC(=C[N+](=O)[O-])NCC(C)C.
What is the InChIKey of 2-methyl-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine?
The InChIKey is VHLMFCRBKTZDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2S/c1-6(2)4-8-7(12-3)5-9(10)11/h5-6,8H,4H2,1-3H3.
What are the key properties of 2-methyl-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine?
2-methyl-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine has a molecular weight of 190.27 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine is sourced from PubChem (CID 4516477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).