dimethyl-[2-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]carbamothioyl]amino]ethyl]azanium

C14H23N4O2S+ — CID 8560931

IUPACdimethyl-[2-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]carbamothioyl]amino]ethyl]azanium
SMILESC[C@H](c1cccc([N+](=O)[O-])c1)N(C)C(=S)NCC[NH+](C)C
InChIInChI=1S/C14H22N4O2S/c1-11(12-6-5-7-13(10-12)18(19)20)17(4)14(21)15-8-9-16(2)3/h5-7,10-11H,8-9H2,1-4H3,(H,15,21)/p+1/t11-/m1/s1
InChIKeyTYHBDSFGJIUQAR-LLVKDONJSA-O
MW311.43 g/mol
LogP0.61
Rot. Bonds6

About dimethyl-[2-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]carbamothioyl]amino]ethyl]azanium

dimethyl-[2-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]carbamothioyl]amino]ethyl]azanium (PubChem CID 8560931) has the molecular formula C14H23N4O2S+ and a molecular weight of 311.43 g/mol. Its IUPAC name is dimethyl-[2-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]carbamothioyl]amino]ethyl]azanium.

Molecular Properties

Compound Namedimethyl-[2-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]carbamothioyl]amino]ethyl]azanium
PubChem CID8560931
Molecular FormulaC14H23N4O2S+
Molecular Weight311.43 g/mol
Exact Mass311.15
IUPAC Namedimethyl-[2-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]carbamothioyl]amino]ethyl]azanium
SMILESC[C@H](c1cccc([N+](=O)[O-])c1)N(C)C(=S)NCC[NH+](C)C
InChIInChI=1S/C14H22N4O2S/c1-11(12-6-5-7-13(10-12)18(19)20)17(4)14(21)15-8-9-16(2)3/h5-7,10-11H,8-9H2,1-4H3,(H,15,21)/p+1/t11-/m1/s1
InChIKeyTYHBDSFGJIUQAR-LLVKDONJSA-O
XLogP0.61
TPSA62.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]carbamothioyl]amino]hexanoate
CID 8561073
3-(furan-2-ylmethyl)-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
CID 8560936
3-[(4-methoxyphenyl)methyl]-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
CID 8561038
1-methyl-3-(2-methylphenyl)-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
CID 8560902
3-(4-ethoxyphenyl)-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
CID 8560882
1-methyl-3-[(1S,2S)-2-methylcyclohexyl]-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
CID 8561058
2-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 115588142
2-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 18086811
1-methyl-3-(2-methyl-5-nitrophenyl)-1-[1-(3-nitrophenyl)ethyl]urea
CID 55696959
N-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide
CID 46565406
1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]-3-(3-phenylsulfanylpropyl)urea
CID 51935198
3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid
CID 124545248

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]carbamothioyl]amino]ethyl]azanium?
The IUPAC name of dimethyl-[2-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]carbamothioyl]amino]ethyl]azanium (CID 8560931) is dimethyl-[2-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]carbamothioyl]amino]ethyl]azanium.
What is the SMILES notation for dimethyl-[2-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]carbamothioyl]amino]ethyl]azanium?
The canonical SMILES for dimethyl-[2-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]carbamothioyl]amino]ethyl]azanium is C[C@H](c1cccc([N+](=O)[O-])c1)N(C)C(=S)NCC[NH+](C)C.
What is the InChIKey of dimethyl-[2-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]carbamothioyl]amino]ethyl]azanium?
The InChIKey is TYHBDSFGJIUQAR-LLVKDONJSA-O. The full InChI is InChI=1S/C14H22N4O2S/c1-11(12-6-5-7-13(10-12)18(19)20)17(4)14(21)15-8-9-16(2)3/h5-7,10-11H,8-9H2,1-4H3,(H,15,21)/p+1/t11-/m1/s1.
What are the key properties of dimethyl-[2-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]carbamothioyl]amino]ethyl]azanium?
dimethyl-[2-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]carbamothioyl]amino]ethyl]azanium has a molecular weight of 311.43 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]carbamothioyl]amino]ethyl]azanium is sourced from PubChem (CID 8560931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).