1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-nitrophenyl)thiourea

C17H19N3O4S — CID 3832401

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-nitrophenyl)thiourea
SMILESCOc1ccc(CCNC(=S)Nc2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C17H19N3O4S/c1-23-15-7-6-12(10-16(15)24-2)8-9-18-17(25)19-13-4-3-5-14(11-13)20(21)22/h3-7,10-11H,8-9H2,1-2H3,(H2,18,19,25)
InChIKeyVBMHKSKBZUJUSG-UHFFFAOYSA-N
MW361.42 g/mol
LogP3.14
Rot. Bonds7

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-nitrophenyl)thiourea

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-nitrophenyl)thiourea (PubChem CID 3832401) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-nitrophenyl)thiourea
PubChem CID3832401
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-nitrophenyl)thiourea
SMILESCOc1ccc(CCNC(=S)Nc2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C17H19N3O4S/c1-23-15-7-6-12(10-16(15)24-2)8-9-18-17(25)19-13-4-3-5-14(11-13)20(21)22/h3-7,10-11H,8-9H2,1-2H3,(H2,18,19,25)
InChIKeyVBMHKSKBZUJUSG-UHFFFAOYSA-N
XLogP3.14
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.14
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-[2-(2-methoxyphenyl)ethyl]-3-(3-nitrophenyl)thiourea
CID 19649684
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4993331
1-[(4-methoxyphenyl)methyl]-3-(3-nitrophenyl)thiourea
CID 8620175
(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-nitrophenyl)prop-2-enamide
CID 108853290
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3-(3,4-dimethoxyphenyl)propanoate
CID 55325289
(E)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyanilino)-3-[(3-nitrophenyl)methylsulfanyl]prop-2-enamide
CID 45105787
1-(3,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea
CID 7738775
1-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-3-(3-methylphenyl)thiourea
CID 8600100
1-[2-(3-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 11222686
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]thiourea
CID 100560652
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea
CID 8683712
2-(3,4-dimethoxyphenyl)ethyl-[(3-nitrophenyl)methyl]azanium
CID 2168782

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-nitrophenyl)thiourea?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-nitrophenyl)thiourea (CID 3832401) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-nitrophenyl)thiourea.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-nitrophenyl)thiourea?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-nitrophenyl)thiourea is COc1ccc(CCNC(=S)Nc2cccc([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-nitrophenyl)thiourea?
The InChIKey is VBMHKSKBZUJUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-23-15-7-6-12(10-16(15)24-2)8-9-18-17(25)19-13-4-3-5-14(11-13)20(21)22/h3-7,10-11H,8-9H2,1-2H3,(H2,18,19,25).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-nitrophenyl)thiourea?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-nitrophenyl)thiourea has a molecular weight of 361.42 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-nitrophenyl)thiourea is sourced from PubChem (CID 3832401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).