3-(2-methoxyphenyl)-1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea

C21H29N3OS2 — CID 4276111

IUPAC3-(2-methoxyphenyl)-1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCOc1ccccc1NC(=S)N(CCCN1CCCCC1)Cc1cccs1
InChIInChI=1S/C21H29N3OS2/c1-25-20-11-4-3-10-19(20)22-21(26)24(17-18-9-7-16-27-18)15-8-14-23-12-5-2-6-13-23/h3-4,7,9-11,16H,2,5-6,8,12-15,17H2,1H3,(H,22,26)
InChIKeyGOPGGRDAPBSZEB-UHFFFAOYSA-N
MW403.62 g/mol
LogP4.83
Rot. Bonds8

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

3-(2-methoxyphenyl)-1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 4276111) has the molecular formula C21H29N3OS2 and a molecular weight of 403.62 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID4276111
Molecular FormulaC21H29N3OS2
Molecular Weight403.62 g/mol
Exact Mass403.18
IUPAC Name3-(2-methoxyphenyl)-1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCOc1ccccc1NC(=S)N(CCCN1CCCCC1)Cc1cccs1
InChIInChI=1S/C21H29N3OS2/c1-25-20-11-4-3-10-19(20)22-21(26)24(17-18-9-7-16-27-18)15-8-14-23-12-5-2-6-13-23/h3-4,7,9-11,16H,2,5-6,8,12-15,17H2,1H3,(H,22,26)
InChIKeyGOPGGRDAPBSZEB-UHFFFAOYSA-N
XLogP4.83
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.62
LogP ≤ 54.83
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

3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4109278
3-(2-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4152505
3-(2-ethylphenyl)-1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4086716
3-(4-chloro-2-methoxy-5-methylphenyl)-1-[3-(4-ethylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
CID 46504238
3-(2,3-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8628559
3-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4164298
3-(2-ethylphenyl)-1-[3-(3-methylpiperidin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
CID 4086722
3-(2-ethyl-6-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 46504226
1-(furan-2-ylmethyl)-3-(2-methylphenyl)-1-(3-piperidin-1-ylpropyl)thiourea
CID 4152519
3-(4-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8628567
3-(4-methylphenyl)-1-[3-(4-methylpiperidin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
CID 3349072
3-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-1-(3-pyrrolidin-1-ylpropyl)thiourea
CID 3617789

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 3-(2-methoxyphenyl)-1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea (CID 4276111) is 3-(2-methoxyphenyl)-1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(2-methoxyphenyl)-1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 3-(2-methoxyphenyl)-1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea is COc1ccccc1NC(=S)N(CCCN1CCCCC1)Cc1cccs1.
What is the InChIKey of 3-(2-methoxyphenyl)-1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is GOPGGRDAPBSZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3OS2/c1-25-20-11-4-3-10-19(20)22-21(26)24(17-18-9-7-16-27-18)15-8-14-23-12-5-2-6-13-23/h3-4,7,9-11,16H,2,5-6,8,12-15,17H2,1H3,(H,22,26).
What are the key properties of 3-(2-methoxyphenyl)-1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
3-(2-methoxyphenyl)-1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 403.62 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 4276111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).