1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxypropyl)-1-(pyridin-3-ylmethyl)thiourea

C20H27N3O3S — CID 3169052

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxypropyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESCOCCCNC(=S)N(Cc1cccnc1)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C20H27N3O3S/c1-24-11-5-10-22-20(27)23(15-17-6-4-9-21-13-17)14-16-7-8-18(25-2)19(12-16)26-3/h4,6-9,12-13H,5,10-11,14-15H2,1-3H3,(H,22,27)
InChIKeyRBIHQMKIXCVWFF-UHFFFAOYSA-N
MW389.52 g/mol
LogP3.01
Rot. Bonds10

About 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxypropyl)-1-(pyridin-3-ylmethyl)thiourea

1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxypropyl)-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 3169052) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxypropyl)-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxypropyl)-1-(pyridin-3-ylmethyl)thiourea
PubChem CID3169052
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxypropyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESCOCCCNC(=S)N(Cc1cccnc1)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C20H27N3O3S/c1-24-11-5-10-22-20(27)23(15-17-6-4-9-21-13-17)14-16-7-8-18(25-2)19(12-16)26-3/h4,6-9,12-13H,5,10-11,14-15H2,1-3H3,(H,22,27)
InChIKeyRBIHQMKIXCVWFF-UHFFFAOYSA-N
XLogP3.01
TPSA55.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 2208380
N-[(3,4-dimethoxyphenyl)methyl]pyrimidin-2-amine
CID 2446536
4-[2-(3,4-Dimethoxy-phenyl)-vinyl]-pyridine
CID 703616
1-(3,4-Dimethoxyphenyl)-3-[1-(pyridin-4-yl)ethyl]thiourea
CID 2956389
2-[2-(3,4-Dimethoxyphenyl)ethylamino]pyridine-3-carbonitrile
CID 8900952
(3,4-Dimethoxy-benzyl)-pyridin-4-ylmethyl-amine hydrochloride
CID 24746772
Pyridin-4-ylmethyl-(3,4,5-trimethoxy-benzyl)-amine hydrochloride
CID 24746782
(2E)-N-(4-ethoxybenzyl)-2-(pyridin-4-ylmethylidene)hydrazinecarbothioamide
CID 6885198
1-(1-Pyridin-2-ylethylideneamino)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 44531835
Tjn-598
CID 20701430
Benzo[1,3]dioxol-5-ylmethyl-pyridin-4-ylmethyl-amine
CID 738607
2-(3,4-dimethoxyphenyl)-N-methyl-N-(pyridin-4-ylmethyl)ethanamine
CID 782414

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxypropyl)-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxypropyl)-1-(pyridin-3-ylmethyl)thiourea (CID 3169052) is 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxypropyl)-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxypropyl)-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxypropyl)-1-(pyridin-3-ylmethyl)thiourea is COCCCNC(=S)N(Cc1cccnc1)Cc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxypropyl)-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is RBIHQMKIXCVWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-24-11-5-10-22-20(27)23(15-17-6-4-9-21-13-17)14-16-7-8-18(25-2)19(12-16)26-3/h4,6-9,12-13H,5,10-11,14-15H2,1-3H3,(H,22,27).
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxypropyl)-1-(pyridin-3-ylmethyl)thiourea?
1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxypropyl)-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 389.52 g/mol, XLogP of 3.01, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-(3-methoxypropyl)-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 3169052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).