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

C17H19N3O4S — CID 19675646

IUPAC1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea
SMILESCOc1ccc(C(C)NC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C17H19N3O4S/c1-11(12-4-9-15(23-2)16(10-12)24-3)18-17(25)19-13-5-7-14(8-6-13)20(21)22/h4-11H,1-3H3,(H2,18,19,25)
InChIKeySRLCLDHKUYGPCE-UHFFFAOYSA-N
MW361.42 g/mol
LogP3.66
Rot. Bonds6

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

1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea (PubChem CID 19675646) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea
PubChem CID19675646
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea
SMILESCOc1ccc(C(C)NC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C17H19N3O4S/c1-11(12-4-9-15(23-2)16(10-12)24-3)18-17(25)19-13-5-7-14(8-6-13)20(21)22/h4-11H,1-3H3,(H2,18,19,25)
InChIKeySRLCLDHKUYGPCE-UHFFFAOYSA-N
XLogP3.66
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.66
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-(4-chlorophenyl)-3-[1-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 19675632
1-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]-3-(4-nitrophenyl)thiourea
CID 7470196
1-[(1R)-1-(4-ethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 7470266
1-(3,4-dimethoxyphenyl)-3-[(1R)-1-(3,4-dimethylphenyl)ethyl]thiourea
CID 978145
1-(3,4-dimethoxyphenyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 19675491
1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 100743053
(3,4-dimethoxyphenyl)-(4-nitrophenyl)methanol
CID 91678450
1-[(1R)-1-(2,5-dimethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 7470087
1-(3,4-dimethoxyphenyl)-3-(5-nitro-2-pyridinyl)thiourea
CID 19686409
3-(3,4-dimethoxyphenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 5230620
1-(4-methoxyphenyl)-3-(4-nitrophenyl)thiourea
CID 13237599
N'-[1-(3,4-dimethoxyphenyl)ethyl]-N-(4-fluorophenyl)oxamide
CID 108510021

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea (CID 19675646) is 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea is COc1ccc(C(C)NC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea?
The InChIKey is SRLCLDHKUYGPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-11(12-4-9-15(23-2)16(10-12)24-3)18-17(25)19-13-5-7-14(8-6-13)20(21)22/h4-11H,1-3H3,(H2,18,19,25).
What are the key properties of 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea?
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea has a molecular weight of 361.42 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 19675646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).