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

C21H30N4OS2 — CID 4247047

IUPAC3-(4-methoxyphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCOc1ccc(NC(=S)N(CCCN2CCN(C)CC2)Cc2cccs2)cc1
InChIInChI=1S/C21H30N4OS2/c1-23-12-14-24(15-13-23)10-4-11-25(17-20-5-3-16-28-20)21(27)22-18-6-8-19(26-2)9-7-18/h3,5-9,16H,4,10-15,17H2,1-2H3,(H,22,27)
InChIKeyZOJMWVKBQJOXIZ-UHFFFAOYSA-N
MW418.63 g/mol
LogP3.59
Rot. Bonds8

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

3-(4-methoxyphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 4247047) has the molecular formula C21H30N4OS2 and a molecular weight of 418.63 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
PubChem CID4247047
Molecular FormulaC21H30N4OS2
Molecular Weight418.63 g/mol
Exact Mass418.19
IUPAC Name3-(4-methoxyphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCOc1ccc(NC(=S)N(CCCN2CCN(C)CC2)Cc2cccs2)cc1
InChIInChI=1S/C21H30N4OS2/c1-23-12-14-24(15-13-23)10-4-11-25(17-20-5-3-16-28-20)21(27)22-18-6-8-19(26-2)9-7-18/h3,5-9,16H,4,10-15,17H2,1-2H3,(H,22,27)
InChIKeyZOJMWVKBQJOXIZ-UHFFFAOYSA-N
XLogP3.59
TPSA30.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.63
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 3-(4-methoxyphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea (CID 4247047) is 3-(4-methoxyphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 3-(4-methoxyphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea is COc1ccc(NC(=S)N(CCCN2CCN(C)CC2)Cc2cccs2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is ZOJMWVKBQJOXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS2/c1-23-12-14-24(15-13-23)10-4-11-25(17-20-5-3-16-28-20)21(27)22-18-6-8-19(26-2)9-7-18/h3,5-9,16H,4,10-15,17H2,1-2H3,(H,22,27).
What are the key properties of 3-(4-methoxyphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea?
3-(4-methoxyphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 418.63 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 4247047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).