3-(2-ethylphenyl)-1-[3-(3-methylpiperidin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea

C23H33N3S2 — CID 4086722

IUPAC3-(2-ethylphenyl)-1-[3-(3-methylpiperidin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCCc1ccccc1NC(=S)N(CCCN1CCCC(C)C1)Cc1cccs1
InChIInChI=1S/C23H33N3S2/c1-3-20-10-4-5-12-22(20)24-23(27)26(18-21-11-7-16-28-21)15-8-14-25-13-6-9-19(2)17-25/h4-5,7,10-12,16,19H,3,6,8-9,13-15,17-18H2,1-2H3,(H,24,27)
InChIKeyKCAARRUMNOOFBY-UHFFFAOYSA-N
MW415.67 g/mol
LogP5.63
Rot. Bonds8

About 3-(2-ethylphenyl)-1-[3-(3-methylpiperidin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea

3-(2-ethylphenyl)-1-[3-(3-methylpiperidin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 4086722) has the molecular formula C23H33N3S2 and a molecular weight of 415.67 g/mol. Its IUPAC name is 3-(2-ethylphenyl)-1-[3-(3-methylpiperidin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(2-ethylphenyl)-1-[3-(3-methylpiperidin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
PubChem CID4086722
Molecular FormulaC23H33N3S2
Molecular Weight415.67 g/mol
Exact Mass415.21
IUPAC Name3-(2-ethylphenyl)-1-[3-(3-methylpiperidin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCCc1ccccc1NC(=S)N(CCCN1CCCC(C)C1)Cc1cccs1
InChIInChI=1S/C23H33N3S2/c1-3-20-10-4-5-12-22(20)24-23(27)26(18-21-11-7-16-28-21)15-8-14-25-13-6-9-19(2)17-25/h4-5,7,10-12,16,19H,3,6,8-9,13-15,17-18H2,1-2H3,(H,24,27)
InChIKeyKCAARRUMNOOFBY-UHFFFAOYSA-N
XLogP5.63
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.67
LogP ≤ 55.63
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-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4086716
3-(2-ethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(3-methylpiperidin-1-yl)propyl]thiourea
CID 4086738
3-(2-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4152505
3-(2-ethyl-6-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 46504226
3-(2-methoxyphenyl)-1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4276111
3-(2-ethylphenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-yl)propyl]thiourea
CID 4086726
3-(4-methylphenyl)-1-[3-(4-methylpiperidin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
CID 3349072
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-(4-chloro-2-methoxy-5-methylphenyl)-1-[3-(4-ethylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
CID 46504238

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylphenyl)-1-[3-(3-methylpiperidin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 3-(2-ethylphenyl)-1-[3-(3-methylpiperidin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea (CID 4086722) is 3-(2-ethylphenyl)-1-[3-(3-methylpiperidin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(2-ethylphenyl)-1-[3-(3-methylpiperidin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 3-(2-ethylphenyl)-1-[3-(3-methylpiperidin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea is CCc1ccccc1NC(=S)N(CCCN1CCCC(C)C1)Cc1cccs1.
What is the InChIKey of 3-(2-ethylphenyl)-1-[3-(3-methylpiperidin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is KCAARRUMNOOFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3S2/c1-3-20-10-4-5-12-22(20)24-23(27)26(18-21-11-7-16-28-21)15-8-14-25-13-6-9-19(2)17-25/h4-5,7,10-12,16,19H,3,6,8-9,13-15,17-18H2,1-2H3,(H,24,27).
What are the key properties of 3-(2-ethylphenyl)-1-[3-(3-methylpiperidin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea?
3-(2-ethylphenyl)-1-[3-(3-methylpiperidin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 415.67 g/mol, XLogP of 5.63, 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-(3-methylpiperidin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 4086722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).