3-[(4-methoxyphenyl)methyl]-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea

C18H21N3O3S — CID 8561038

IUPAC3-[(4-methoxyphenyl)methyl]-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
SMILESCOc1ccc(CNC(=S)N(C)[C@@H](C)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H21N3O3S/c1-13(15-5-4-6-16(11-15)21(22)23)20(2)18(25)19-12-14-7-9-17(24-3)10-8-14/h4-11,13H,12H2,1-3H3,(H,19,25)/t13-/m0/s1
InChIKeyARAOPODXVCRXIE-ZDUSSCGKSA-N
MW359.45 g/mol
LogP3.67
Rot. Bonds6

About 3-[(4-methoxyphenyl)methyl]-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea

3-[(4-methoxyphenyl)methyl]-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea (PubChem CID 8561038) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
PubChem CID8561038
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name3-[(4-methoxyphenyl)methyl]-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
SMILESCOc1ccc(CNC(=S)N(C)[C@@H](C)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H21N3O3S/c1-13(15-5-4-6-16(11-15)21(22)23)20(2)18(25)19-12-14-7-9-17(24-3)10-8-14/h4-11,13H,12H2,1-3H3,(H,19,25)/t13-/m0/s1
InChIKeyARAOPODXVCRXIE-ZDUSSCGKSA-N
XLogP3.67
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.67
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(furan-2-ylmethyl)-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
CID 8560936
dimethyl-[2-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]carbamothioyl]amino]ethyl]azanium
CID 8560931
methyl 6-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]carbamothioyl]amino]hexanoate
CID 8561073
3-(4-ethoxyphenyl)-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
CID 8560882
1-[(4-methoxyphenyl)methyl]-3-(3-nitrophenyl)thiourea
CID 8620175
[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-nitrobenzoate
CID 18075875
2-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 115588142
1-methyl-3-(2-methylphenyl)-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
CID 8560902
6-methoxy-N-methyl-N-[(1R)-1-(3-nitrophenyl)ethyl]-1H-indole-2-carboxamide
CID 33115374
(1S)-N-[(3-methoxyphenyl)methyl]-N-methyl-1-(3-nitrophenyl)ethanamine
CID 27119840
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[(3-nitrophenyl)methyl]guanidine
CID 111184030
N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9255540

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea (CID 8561038) is 3-[(4-methoxyphenyl)methyl]-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea is COc1ccc(CNC(=S)N(C)[C@@H](C)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea?
The InChIKey is ARAOPODXVCRXIE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-13(15-5-4-6-16(11-15)21(22)23)20(2)18(25)19-12-14-7-9-17(24-3)10-8-14/h4-11,13H,12H2,1-3H3,(H,19,25)/t13-/m0/s1.
What are the key properties of 3-[(4-methoxyphenyl)methyl]-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea?
3-[(4-methoxyphenyl)methyl]-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea has a molecular weight of 359.45 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea is sourced from PubChem (CID 8561038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).