1-methyl-3-(2-methylphenyl)-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea

C17H19N3O2S — CID 8560902

IUPAC1-methyl-3-(2-methylphenyl)-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
SMILESCc1ccccc1NC(=S)N(C)[C@@H](C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O2S/c1-12-7-4-5-10-16(12)18-17(23)19(3)13(2)14-8-6-9-15(11-14)20(21)22/h4-11,13H,1-3H3,(H,18,23)/t13-/m0/s1
InChIKeyXLFIODULWBVPLY-ZDUSSCGKSA-N
MW329.43 g/mol
LogP4.29
Rot. Bonds4

About 1-methyl-3-(2-methylphenyl)-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea

1-methyl-3-(2-methylphenyl)-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea (PubChem CID 8560902) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 1-methyl-3-(2-methylphenyl)-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-(2-methylphenyl)-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
PubChem CID8560902
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name1-methyl-3-(2-methylphenyl)-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
SMILESCc1ccccc1NC(=S)N(C)[C@@H](C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H19N3O2S/c1-12-7-4-5-10-16(12)18-17(23)19(3)13(2)14-8-6-9-15(11-14)20(21)22/h4-11,13H,1-3H3,(H,18,23)/t13-/m0/s1
InChIKeyXLFIODULWBVPLY-ZDUSSCGKSA-N
XLogP4.29
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 54.29
H-Bond Donors ≤ 51
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

1-methyl-3-(2-methyl-5-nitrophenyl)-1-[1-(3-nitrophenyl)ethyl]urea
CID 55696959
3-(4-ethoxyphenyl)-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
CID 8560882
dimethyl-[2-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]carbamothioyl]amino]ethyl]azanium
CID 8560931
1-methyl-3-[(1S,2S)-2-methylcyclohexyl]-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
CID 8561058
3-[(4-methoxyphenyl)methyl]-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
CID 8561038
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
methyl 6-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]carbamothioyl]amino]hexanoate
CID 8561073
2-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 18086811
N,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]thiophene-2-carboxamide
CID 51222342
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-phenylsulfanylpropanamide
CID 46449768
(2S)-N-(2-methylphenyl)-2-morpholin-4-yl-2-(3-nitrophenyl)acetamide
CID 7317186

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-methylphenyl)-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea?
The IUPAC name of 1-methyl-3-(2-methylphenyl)-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea (CID 8560902) is 1-methyl-3-(2-methylphenyl)-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea.
What is the SMILES notation for 1-methyl-3-(2-methylphenyl)-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea?
The canonical SMILES for 1-methyl-3-(2-methylphenyl)-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea is Cc1ccccc1NC(=S)N(C)[C@@H](C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-methyl-3-(2-methylphenyl)-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea?
The InChIKey is XLFIODULWBVPLY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-12-7-4-5-10-16(12)18-17(23)19(3)13(2)14-8-6-9-15(11-14)20(21)22/h4-11,13H,1-3H3,(H,18,23)/t13-/m0/s1.
What are the key properties of 1-methyl-3-(2-methylphenyl)-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea?
1-methyl-3-(2-methylphenyl)-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea has a molecular weight of 329.43 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-methylphenyl)-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea is sourced from PubChem (CID 8560902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).