methyl 6-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]carbamothioyl]amino]hexanoate

C17H25N3O4S — CID 8561073

IUPACmethyl 6-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]carbamothioyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=S)N(C)[C@H](C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H25N3O4S/c1-13(14-8-7-9-15(12-14)20(22)23)19(2)17(25)18-11-6-4-5-10-16(21)24-3/h7-9,12-13H,4-6,10-11H2,1-3H3,(H,18,25)/t13-/m1/s1
InChIKeyVVSBEHNITQAZQD-CYBMUJFWSA-N
MW367.47 g/mol
LogP3.20
Rot. Bonds9

About methyl 6-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]carbamothioyl]amino]hexanoate

methyl 6-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]carbamothioyl]amino]hexanoate (PubChem CID 8561073) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is methyl 6-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]carbamothioyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]carbamothioyl]amino]hexanoate
PubChem CID8561073
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC Namemethyl 6-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]carbamothioyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=S)N(C)[C@H](C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H25N3O4S/c1-13(14-8-7-9-15(12-14)20(22)23)19(2)17(25)18-11-6-4-5-10-16(21)24-3/h7-9,12-13H,4-6,10-11H2,1-3H3,(H,18,25)/t13-/m1/s1
InChIKeyVVSBEHNITQAZQD-CYBMUJFWSA-N
XLogP3.20
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

dimethyl-[2-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]carbamothioyl]amino]ethyl]azanium
CID 8560931
3-[(4-methoxyphenyl)methyl]-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
CID 8561038
5-bromo-N-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide
CID 107910414
3-(furan-2-ylmethyl)-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
CID 8560936
2-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 115588142
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-(4-ethoxyphenyl)-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
CID 8560882
1-methyl-3-(2-methylphenyl)-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
CID 8560902
2-ethoxy-N-[4-[methyl-[1-(3-nitrophenyl)ethyl]amino]-4-oxobutyl]benzamide
CID 46449764
methyl 4-hydroxy-4-(3-nitrophenyl)butanoate
CID 54942556
2-methoxy-N,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 103029241

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]carbamothioyl]amino]hexanoate?
The IUPAC name of methyl 6-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]carbamothioyl]amino]hexanoate (CID 8561073) is methyl 6-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]carbamothioyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]carbamothioyl]amino]hexanoate?
The canonical SMILES for methyl 6-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]carbamothioyl]amino]hexanoate is COC(=O)CCCCCNC(=S)N(C)[C@H](C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl 6-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]carbamothioyl]amino]hexanoate?
The InChIKey is VVSBEHNITQAZQD-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-13(14-8-7-9-15(12-14)20(22)23)19(2)17(25)18-11-6-4-5-10-16(21)24-3/h7-9,12-13H,4-6,10-11H2,1-3H3,(H,18,25)/t13-/m1/s1.
What are the key properties of methyl 6-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]carbamothioyl]amino]hexanoate?
methyl 6-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]carbamothioyl]amino]hexanoate has a molecular weight of 367.47 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]carbamothioyl]amino]hexanoate is sourced from PubChem (CID 8561073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).