1-(3,4-dimethoxyphenyl)-3-(1-pyridin-4-ylethyl)thiourea

C16H19N3O2S — CID 2956389

IUPAC1-(3,4-dimethoxyphenyl)-3-(1-pyridin-4-ylethyl)thiourea
SMILESCOc1ccc(NC(=S)NC(C)c2ccncc2)cc1OC
InChIInChI=1S/C16H19N3O2S/c1-11(12-6-8-17-9-7-12)18-16(22)19-13-4-5-14(20-2)15(10-13)21-3/h4-11H,1-3H3,(H2,18,19,22)
InChIKeyQUELKNWCLXOHQR-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.15
Rot. Bonds5

About 1-(3,4-dimethoxyphenyl)-3-(1-pyridin-4-ylethyl)thiourea

1-(3,4-dimethoxyphenyl)-3-(1-pyridin-4-ylethyl)thiourea (PubChem CID 2956389) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-(1-pyridin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-(1-pyridin-4-ylethyl)thiourea
PubChem CID2956389
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name1-(3,4-dimethoxyphenyl)-3-(1-pyridin-4-ylethyl)thiourea
SMILESCOc1ccc(NC(=S)NC(C)c2ccncc2)cc1OC
InChIInChI=1S/C16H19N3O2S/c1-11(12-6-8-17-9-7-12)18-16(22)19-13-4-5-14(20-2)15(10-13)21-3/h4-11H,1-3H3,(H2,18,19,22)
InChIKeyQUELKNWCLXOHQR-UHFFFAOYSA-N
XLogP3.15
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 961305
1-(1,3-Benzodioxol-5-yl)-3-(3-pyridinylmethyl)urea
CID 971608
N-[2-(dimethylamino)ethyl]-N'-(3-methoxyphenyl)-N-(1-pyridin-3-ylethyl)thiourea
CID 3387571
1-(4-Methoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea
CID 699995
N-(4-methoxyphenyl)pyridine-4-carbothioamide
CID 802480
Benzo[1,3]dioxol-5-yl-pyridin-4-ylmethyl-amine
CID 1087209
1-(Pyridin-4-ylmethyl)-3-(3,4,5-trimethoxyphenyl)urea
CID 2330745
[3-[5-(2-Pyridyloxy)pentoxy]phenyl]thiourea
CID 44573757
1-[3-Methoxy-4-(2-pyridin-4-ylethoxy)phenyl]-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
CID 137649080
1-(3,4-Dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(pyridin-4-ylmethyl)thiourea
CID 155527620
1-(3,4-Dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(pyridin-3-ylmethyl)thiourea
CID 155535558
N-(4-ethoxyphenyl)-N'-(3-pyridylmethyl)thiourea
CID 2731369

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(1-pyridin-4-ylethyl)thiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(1-pyridin-4-ylethyl)thiourea (CID 2956389) is 1-(3,4-dimethoxyphenyl)-3-(1-pyridin-4-ylethyl)thiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-(1-pyridin-4-ylethyl)thiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-(1-pyridin-4-ylethyl)thiourea is COc1ccc(NC(=S)NC(C)c2ccncc2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-(1-pyridin-4-ylethyl)thiourea?
The InChIKey is QUELKNWCLXOHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-11(12-6-8-17-9-7-12)18-16(22)19-13-4-5-14(20-2)15(10-13)21-3/h4-11H,1-3H3,(H2,18,19,22).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-(1-pyridin-4-ylethyl)thiourea?
1-(3,4-dimethoxyphenyl)-3-(1-pyridin-4-ylethyl)thiourea has a molecular weight of 317.41 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-(1-pyridin-4-ylethyl)thiourea is sourced from PubChem (CID 2956389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).