1-[(3,4-diethoxyphenyl)methyl]-3-(3-methoxy-2-pyridinyl)thiourea

C18H23N3O3S — CID 100667911

IUPAC1-[(3,4-diethoxyphenyl)methyl]-3-(3-methoxy-2-pyridinyl)thiourea
SMILESCCOc1ccc(CNC(=S)Nc2ncccc2OC)cc1OCC
InChIInChI=1S/C18H23N3O3S/c1-4-23-14-9-8-13(11-16(14)24-5-2)12-20-18(25)21-17-15(22-3)7-6-10-19-17/h6-11H,4-5,12H2,1-3H3,(H2,19,20,21,25)
InChIKeyNOZSOAPBHDJYKC-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.37
Rot. Bonds8

About 1-[(3,4-diethoxyphenyl)methyl]-3-(3-methoxy-2-pyridinyl)thiourea

1-[(3,4-diethoxyphenyl)methyl]-3-(3-methoxy-2-pyridinyl)thiourea (PubChem CID 100667911) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 1-[(3,4-diethoxyphenyl)methyl]-3-(3-methoxy-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[(3,4-diethoxyphenyl)methyl]-3-(3-methoxy-2-pyridinyl)thiourea
PubChem CID100667911
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name1-[(3,4-diethoxyphenyl)methyl]-3-(3-methoxy-2-pyridinyl)thiourea
SMILESCCOc1ccc(CNC(=S)Nc2ncccc2OC)cc1OCC
InChIInChI=1S/C18H23N3O3S/c1-4-23-14-9-8-13(11-16(14)24-5-2)12-20-18(25)21-17-15(22-3)7-6-10-19-17/h6-11H,4-5,12H2,1-3H3,(H2,19,20,21,25)
InChIKeyNOZSOAPBHDJYKC-UHFFFAOYSA-N
XLogP3.37
TPSA64.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-phenylthiourea
CID 100747920
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100747955
ethyl N-[(3-methoxy-2-pyridinyl)carbamothioyl]carbamate
CID 11379829
1-(3-bromophenyl)-3-[(3,4-diethoxyphenyl)methyl]thiourea
CID 100667233
1-[(3,4-diethoxyphenyl)methyl]-3-(2-methoxyphenyl)urea
CID 100747631
1-[(3,4-diethoxyphenyl)methyl]-3-(3,4-difluorophenyl)thiourea
CID 100667469
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methyl-2-pyridinyl)thiourea
CID 19685990
1-(3-chloro-4-fluorophenyl)-3-[(3-ethoxy-4-methoxyphenyl)methyl]thiourea
CID 100748089
4-[(3-ethoxy-4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
CID 100748271
1-[(3,4-diethoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100667421
1-(2-benzylbutyl)-3-(3-methoxy-2-pyridinyl)thiourea
CID 133154672
1-cyclohexyl-3-[(3,4-diethoxyphenyl)methyl]thiourea
CID 17267900

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-diethoxyphenyl)methyl]-3-(3-methoxy-2-pyridinyl)thiourea?
The IUPAC name of 1-[(3,4-diethoxyphenyl)methyl]-3-(3-methoxy-2-pyridinyl)thiourea (CID 100667911) is 1-[(3,4-diethoxyphenyl)methyl]-3-(3-methoxy-2-pyridinyl)thiourea.
What is the SMILES notation for 1-[(3,4-diethoxyphenyl)methyl]-3-(3-methoxy-2-pyridinyl)thiourea?
The canonical SMILES for 1-[(3,4-diethoxyphenyl)methyl]-3-(3-methoxy-2-pyridinyl)thiourea is CCOc1ccc(CNC(=S)Nc2ncccc2OC)cc1OCC.
What is the InChIKey of 1-[(3,4-diethoxyphenyl)methyl]-3-(3-methoxy-2-pyridinyl)thiourea?
The InChIKey is NOZSOAPBHDJYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-4-23-14-9-8-13(11-16(14)24-5-2)12-20-18(25)21-17-15(22-3)7-6-10-19-17/h6-11H,4-5,12H2,1-3H3,(H2,19,20,21,25).
What are the key properties of 1-[(3,4-diethoxyphenyl)methyl]-3-(3-methoxy-2-pyridinyl)thiourea?
1-[(3,4-diethoxyphenyl)methyl]-3-(3-methoxy-2-pyridinyl)thiourea has a molecular weight of 361.47 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-diethoxyphenyl)methyl]-3-(3-methoxy-2-pyridinyl)thiourea is sourced from PubChem (CID 100667911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).