3-(3,4-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea

C22H32N4S2 — CID 3626511

IUPAC3-(3,4-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1ccc(NC(=S)N(CCCN2CCN(C)CC2)Cc2cccs2)cc1C
InChIInChI=1S/C22H32N4S2/c1-18-7-8-20(16-19(18)2)23-22(27)26(17-21-6-4-15-28-21)10-5-9-25-13-11-24(3)12-14-25/h4,6-8,15-16H,5,9-14,17H2,1-3H3,(H,23,27)
InChIKeyRPKPBLGOGRELES-UHFFFAOYSA-N
MW416.66 g/mol
LogP4.20
Rot. Bonds7

About 3-(3,4-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea

3-(3,4-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 3626511) has the molecular formula C22H32N4S2 and a molecular weight of 416.66 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
PubChem CID3626511
Molecular FormulaC22H32N4S2
Molecular Weight416.66 g/mol
Exact Mass416.21
IUPAC Name3-(3,4-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1ccc(NC(=S)N(CCCN2CCN(C)CC2)Cc2cccs2)cc1C
InChIInChI=1S/C22H32N4S2/c1-18-7-8-20(16-19(18)2)23-22(27)26(17-21-6-4-15-28-21)10-5-9-25-13-11-24(3)12-14-25/h4,6-8,15-16H,5,9-14,17H2,1-3H3,(H,23,27)
InChIKeyRPKPBLGOGRELES-UHFFFAOYSA-N
XLogP4.20
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.66
LogP ≤ 54.20
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

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
N-[2-(dimethylamino)ethyl]-N'-(2-ethylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4600984
1-(2,3-Dimethylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 800183
1-(4-Methylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 805644
1-(3,4-Dimethylphenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea
CID 1964886
1-(3-Methylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 2177724
1-(4-Butylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 2192957
N-(4-sec-butylphenyl)-N'-(2-thienylmethyl)thiourea
CID 2954698
1-(9-Thiophen-2-ylmethyl-9-aza-bicyclo[3.3.1]non-3-yl)-3-m-tolyl-thiourea
CID 3218175

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 3-(3,4-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea (CID 3626511) is 3-(3,4-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 3-(3,4-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea is Cc1ccc(NC(=S)N(CCCN2CCN(C)CC2)Cc2cccs2)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is RPKPBLGOGRELES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4S2/c1-18-7-8-20(16-19(18)2)23-22(27)26(17-21-6-4-15-28-21)10-5-9-25-13-11-24(3)12-14-25/h4,6-8,15-16H,5,9-14,17H2,1-3H3,(H,23,27).
What are the key properties of 3-(3,4-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea?
3-(3,4-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 416.66 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 3626511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).