3-(4-methoxyphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea

C20H27N3OS2 — CID 4535571

IUPAC3-(4-methoxyphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCOc1ccc(NC(=S)N(CCCN2CCCC2)Cc2cccs2)cc1
InChIInChI=1S/C20H27N3OS2/c1-24-18-9-7-17(8-10-18)21-20(25)23(16-19-6-4-15-26-19)14-5-13-22-11-2-3-12-22/h4,6-10,15H,2-3,5,11-14,16H2,1H3,(H,21,25)
InChIKeyDXHZYFIOCRMPQR-UHFFFAOYSA-N
MW389.59 g/mol
LogP4.44
Rot. Bonds8

About 3-(4-methoxyphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea

3-(4-methoxyphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 4535571) has the molecular formula C20H27N3OS2 and a molecular weight of 389.59 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID4535571
Molecular FormulaC20H27N3OS2
Molecular Weight389.59 g/mol
Exact Mass389.16
IUPAC Name3-(4-methoxyphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCOc1ccc(NC(=S)N(CCCN2CCCC2)Cc2cccs2)cc1
InChIInChI=1S/C20H27N3OS2/c1-24-18-9-7-17(8-10-18)21-20(25)23(16-19-6-4-15-26-19)14-5-13-22-11-2-3-12-22/h4,6-10,15H,2-3,5,11-14,16H2,1H3,(H,21,25)
InChIKeyDXHZYFIOCRMPQR-UHFFFAOYSA-N
XLogP4.44
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.59
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-Methoxy-phenyl)-thiophen-3-ylmethyl-amine
CID 3148504
N-cyclopentyl-N'-(2-methoxyphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4349000
N-[2-(dimethylamino)ethyl]-N'-(3-methoxyphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4598526
N-[2-(dimethylamino)ethyl]-N'-(4-methoxyphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4598535
1-(4-Methoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 738881
N-(4-methoxyphenyl)-N'-[3-(1-pyrrolidinyl)propyl]thiourea
CID 2958916
1-(3-Methoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 805757
1-(2-Methoxyphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 805809
N-(4-Methoxyphenyl)-N'-[3-(2-thienyl)acryloyl]thiourea
CID 836121
N-(4-methoxyphenyl)pyrrolidine-1-carbothioamide
CID 2254973
N-(4-ethoxyphenyl)-N'-[1-(2-thienyl)ethyl]thiourea
CID 2911144
2-{1-(4-methoxyphenyl)-5-oxo-3-[2-(thiophen-2-yl)ethyl]-2-thioxoimidazolidin-4-yl}-N-phenylacetamide
CID 2962752

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 3-(4-methoxyphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea (CID 4535571) is 3-(4-methoxyphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 3-(4-methoxyphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea is COc1ccc(NC(=S)N(CCCN2CCCC2)Cc2cccs2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is DXHZYFIOCRMPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS2/c1-24-18-9-7-17(8-10-18)21-20(25)23(16-19-6-4-15-26-19)14-5-13-22-11-2-3-12-22/h4,6-10,15H,2-3,5,11-14,16H2,1H3,(H,21,25).
What are the key properties of 3-(4-methoxyphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
3-(4-methoxyphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 389.59 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 4535571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).