3-(2-ethyl-6-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea

C22H31N3S2 — CID 46504226

IUPAC3-(2-ethyl-6-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCCc1cccc(C)c1NC(=S)N(CCCN1CCCC1)Cc1cccs1
InChIInChI=1S/C22H31N3S2/c1-3-19-10-6-9-18(2)21(19)23-22(26)25(17-20-11-7-16-27-20)15-8-14-24-12-4-5-13-24/h6-7,9-11,16H,3-5,8,12-15,17H2,1-2H3,(H,23,26)
InChIKeyBBFHXUYHBCZDJR-UHFFFAOYSA-N
MW401.65 g/mol
LogP5.30
Rot. Bonds8

About 3-(2-ethyl-6-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea

3-(2-ethyl-6-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 46504226) has the molecular formula C22H31N3S2 and a molecular weight of 401.65 g/mol. Its IUPAC name is 3-(2-ethyl-6-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(2-ethyl-6-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID46504226
Molecular FormulaC22H31N3S2
Molecular Weight401.65 g/mol
Exact Mass401.20
IUPAC Name3-(2-ethyl-6-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCCc1cccc(C)c1NC(=S)N(CCCN1CCCC1)Cc1cccs1
InChIInChI=1S/C22H31N3S2/c1-3-19-10-6-9-18(2)21(19)23-22(26)25(17-20-11-7-16-27-20)15-8-14-24-12-4-5-13-24/h6-7,9-11,16H,3-5,8,12-15,17H2,1-2H3,(H,23,26)
InChIKeyBBFHXUYHBCZDJR-UHFFFAOYSA-N
XLogP5.30
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 ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-ethyl-6-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-ethylphenyl)-1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4086716
3-(2-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4152505
3-(2,3-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8628559
3-(2-ethylphenyl)-1-[3-(3-methylpiperidin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
CID 4086722
3-(4-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8628567
3-(2-methoxyphenyl)-1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4276111
3-(4-chloro-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4144896
2-[(2,6-dimethylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]ethyl-dimethylazanium
CID 4600985
3-(4-methylphenyl)-1-[3-(4-methylpiperidin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
CID 3349072
3-(2,6-diethylphenyl)-1-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3392124
3-(4-chloro-2-methoxy-5-methylphenyl)-1-[3-(4-ethylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
CID 46504238
3-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4164298

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-6-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 3-(2-ethyl-6-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea (CID 46504226) is 3-(2-ethyl-6-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(2-ethyl-6-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 3-(2-ethyl-6-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea is CCc1cccc(C)c1NC(=S)N(CCCN1CCCC1)Cc1cccs1.
What is the InChIKey of 3-(2-ethyl-6-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is BBFHXUYHBCZDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3S2/c1-3-19-10-6-9-18(2)21(19)23-22(26)25(17-20-11-7-16-27-20)15-8-14-24-12-4-5-13-24/h6-7,9-11,16H,3-5,8,12-15,17H2,1-2H3,(H,23,26).
What are the key properties of 3-(2-ethyl-6-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
3-(2-ethyl-6-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 401.65 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-6-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 46504226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).