1-cyclohexyl-3-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]thiourea

C17H25N3O4S — CID 9239860

IUPAC1-cyclohexyl-3-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]thiourea
SMILESCOc1cc(CCNC(=S)NC2CCCCC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H25N3O4S/c1-23-15-10-12(14(20(21)22)11-16(15)24-2)8-9-18-17(25)19-13-6-4-3-5-7-13/h10-11,13H,3-9H2,1-2H3,(H2,18,19,25)
InChIKeyLDQMTHUPQAISHX-UHFFFAOYSA-N
MW367.47 g/mol
LogP2.95
Rot. Bonds7

About 1-cyclohexyl-3-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]thiourea

1-cyclohexyl-3-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]thiourea (PubChem CID 9239860) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is 1-cyclohexyl-3-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]thiourea
PubChem CID9239860
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC Name1-cyclohexyl-3-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]thiourea
SMILESCOc1cc(CCNC(=S)NC2CCCCC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H25N3O4S/c1-23-15-10-12(14(20(21)22)11-16(15)24-2)8-9-18-17(25)19-13-6-4-3-5-7-13/h10-11,13H,3-9H2,1-2H3,(H2,18,19,25)
InChIKeyLDQMTHUPQAISHX-UHFFFAOYSA-N
XLogP2.95
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-cyclohexyl-3-[2-(2-methoxyphenyl)ethyl]thiourea
CID 8726213
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]oxolane-2-carboxamide
CID 24643621
N-cyclooctyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36681735
N-cyclooctyl-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 35532421
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-methylbutanamide
CID 24622437
3-amino-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide
CID 119274215
[2-(cycloheptylamino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2570393
N-cyclohexyl-4-methoxy-3-nitrobenzamide
CID 711599
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2,2-diphenylacetamide
CID 46637806
4-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate
CID 7933877
(4,5-dimethoxy-2-nitrophenyl)methyl N,N-dicyclohexylcarbamate
CID 67004053
2-(2-chlorophenyl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]acetamide
CID 24517004

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]thiourea?
The IUPAC name of 1-cyclohexyl-3-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]thiourea (CID 9239860) is 1-cyclohexyl-3-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]thiourea is COc1cc(CCNC(=S)NC2CCCCC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 1-cyclohexyl-3-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]thiourea?
The InChIKey is LDQMTHUPQAISHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-23-15-10-12(14(20(21)22)11-16(15)24-2)8-9-18-17(25)19-13-6-4-3-5-7-13/h10-11,13H,3-9H2,1-2H3,(H2,18,19,25).
What are the key properties of 1-cyclohexyl-3-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]thiourea?
1-cyclohexyl-3-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]thiourea has a molecular weight of 367.47 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]thiourea is sourced from PubChem (CID 9239860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).