1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea

C23H33N3S2 — CID 4089376

IUPAC1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea
SMILESCc1cc(C)c(NC(=S)N(CCCN2CCCCC2)Cc2cccs2)c(C)c1
InChIInChI=1S/C23H33N3S2/c1-18-15-19(2)22(20(3)16-18)24-23(27)26(17-21-9-7-14-28-21)13-8-12-25-10-5-4-6-11-25/h7,9,14-16H,4-6,8,10-13,17H2,1-3H3,(H,24,27)
InChIKeyOIINTVSFJMRVOM-UHFFFAOYSA-N
MW415.67 g/mol
LogP5.75
Rot. Bonds7

About 1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea

1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea (PubChem CID 4089376) has the molecular formula C23H33N3S2 and a molecular weight of 415.67 g/mol. Its IUPAC name is 1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea.

Molecular Properties

Compound Name1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea
PubChem CID4089376
Molecular FormulaC23H33N3S2
Molecular Weight415.67 g/mol
Exact Mass415.21
IUPAC Name1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea
SMILESCc1cc(C)c(NC(=S)N(CCCN2CCCCC2)Cc2cccs2)c(C)c1
InChIInChI=1S/C23H33N3S2/c1-18-15-19(2)22(20(3)16-18)24-23(27)26(17-21-9-7-14-28-21)13-8-12-25-10-5-4-6-11-25/h7,9,14-16H,4-6,8,10-13,17H2,1-3H3,(H,24,27)
InChIKeyOIINTVSFJMRVOM-UHFFFAOYSA-N
XLogP5.75
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.67
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)-3-(2,4,6-trimethylphenyl)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

N-benzyl-N'-(2,4-dimethylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4246039
N-[2-(dimethylamino)ethyl]-N'-(4-methylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4598531
N-[2-(dimethylamino)ethyl]-N'-(3-methylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4598533
N-benzyl-N'-(2-methylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 16193217
1-Cycloheptyl-1-[(4-thiophen-3-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10742043
1-Cycloheptyl-1-[(4-thiophen-2-ylphenyl)methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10813286
1-Cycloheptyl-1-[(4-phenylthiophen-2-yl)methyl]-3-(2,4,6-trimethylphenyl)urea
CID 10837117
1-Cycloheptyl-1-[(5-phenylthiophen-2-yl)methyl]-3-(2,4,6-trimethylphenyl)urea
CID 11797651
N-[2-(dimethylamino)ethyl]-N'-(2-ethylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4600984
1-(2,4-Dimethylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 800329
1-(4-Methylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 805644
1-(4-Butylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 2192957

Frequently Asked Questions

What is the IUPAC name of 1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea?
The IUPAC name of 1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea (CID 4089376) is 1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea.
What is the SMILES notation for 1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea?
The canonical SMILES for 1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea is Cc1cc(C)c(NC(=S)N(CCCN2CCCCC2)Cc2cccs2)c(C)c1.
What is the InChIKey of 1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea?
The InChIKey is OIINTVSFJMRVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3S2/c1-18-15-19(2)22(20(3)16-18)24-23(27)26(17-21-9-7-14-28-21)13-8-12-25-10-5-4-6-11-25/h7,9,14-16H,4-6,8,10-13,17H2,1-3H3,(H,24,27).
What are the key properties of 1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea?
1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea has a molecular weight of 415.67 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea is sourced from PubChem (CID 4089376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).