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

C22H31N3S2 — CID 4086716

IUPAC3-(2-ethylphenyl)-1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCCc1ccccc1NC(=S)N(CCCN1CCCCC1)Cc1cccs1
InChIInChI=1S/C22H31N3S2/c1-2-19-10-4-5-12-21(19)23-22(26)25(18-20-11-8-17-27-20)16-9-15-24-13-6-3-7-14-24/h4-5,8,10-12,17H,2-3,6-7,9,13-16,18H2,1H3,(H,23,26)
InChIKeyJXTDASCOABVZKU-UHFFFAOYSA-N
MW401.65 g/mol
LogP5.39
Rot. Bonds8

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

3-(2-ethylphenyl)-1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 4086716) has the molecular formula C22H31N3S2 and a molecular weight of 401.65 g/mol. Its IUPAC name is 3-(2-ethylphenyl)-1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(2-ethylphenyl)-1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID4086716
Molecular FormulaC22H31N3S2
Molecular Weight401.65 g/mol
Exact Mass401.20
IUPAC Name3-(2-ethylphenyl)-1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCCc1ccccc1NC(=S)N(CCCN1CCCCC1)Cc1cccs1
InChIInChI=1S/C22H31N3S2/c1-2-19-10-4-5-12-21(19)23-22(26)25(18-20-11-8-17-27-20)16-9-15-24-13-6-3-7-14-24/h4-5,8,10-12,17H,2-3,6-7,9,13-16,18H2,1H3,(H,23,26)
InChIKeyJXTDASCOABVZKU-UHFFFAOYSA-N
XLogP5.39
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.65
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethylphenyl)-1-[3-(3-methylpiperidin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
CID 4086722
3-(2-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4152505
3-(2-methoxyphenyl)-1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4276111
3-(2-ethyl-6-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 46504226
3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4109278
3-(2,3-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8628559
3-(4-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8628567
3-(2-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(pyridin-2-ylmethyl)thiourea
CID 6621129
3-(2-ethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-yl)propyl]thiourea
CID 4086726
3-(2-ethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(3-methylpiperidin-1-yl)propyl]thiourea
CID 4086738
3-(4-chloro-2-methoxy-5-methylphenyl)-1-[3-(4-ethylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
CID 46504238
1-(furan-2-ylmethyl)-3-(2-methylphenyl)-1-(3-piperidin-1-ylpropyl)thiourea
CID 4152519

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylphenyl)-1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 3-(2-ethylphenyl)-1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea (CID 4086716) is 3-(2-ethylphenyl)-1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(2-ethylphenyl)-1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 3-(2-ethylphenyl)-1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea is CCc1ccccc1NC(=S)N(CCCN1CCCCC1)Cc1cccs1.
What is the InChIKey of 3-(2-ethylphenyl)-1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is JXTDASCOABVZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3S2/c1-2-19-10-4-5-12-21(19)23-22(26)25(18-20-11-8-17-27-20)16-9-15-24-13-6-3-7-14-24/h4-5,8,10-12,17H,2-3,6-7,9,13-16,18H2,1H3,(H,23,26).
What are the key properties of 3-(2-ethylphenyl)-1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
3-(2-ethylphenyl)-1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 401.65 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylphenyl)-1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 4086716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).