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

C22H32N4S2 — CID 4086718

IUPAC3-(2-ethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCCc1ccccc1NC(=S)N(CCCN1CCN(C)CC1)Cc1cccs1
InChIInChI=1S/C22H32N4S2/c1-3-19-8-4-5-10-21(19)23-22(27)26(18-20-9-6-17-28-20)12-7-11-25-15-13-24(2)14-16-25/h4-6,8-10,17H,3,7,11-16,18H2,1-2H3,(H,23,27)
InChIKeyHESZYPUBXPONIS-UHFFFAOYSA-N
MW416.66 g/mol
LogP4.15
Rot. Bonds8

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

3-(2-ethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 4086718) has the molecular formula C22H32N4S2 and a molecular weight of 416.66 g/mol. Its IUPAC name is 3-(2-ethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(2-ethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
PubChem CID4086718
Molecular FormulaC22H32N4S2
Molecular Weight416.66 g/mol
Exact Mass416.21
IUPAC Name3-(2-ethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCCc1ccccc1NC(=S)N(CCCN1CCN(C)CC1)Cc1cccs1
InChIInChI=1S/C22H32N4S2/c1-3-19-8-4-5-10-21(19)23-22(27)26(18-20-9-6-17-28-20)12-7-11-25-15-13-24(2)14-16-25/h4-6,8-10,17H,3,7,11-16,18H2,1-2H3,(H,23,27)
InChIKeyHESZYPUBXPONIS-UHFFFAOYSA-N
XLogP4.15
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.66
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-ethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 3-(2-ethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea (CID 4086718) is 3-(2-ethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(2-ethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 3-(2-ethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea is CCc1ccccc1NC(=S)N(CCCN1CCN(C)CC1)Cc1cccs1.
What is the InChIKey of 3-(2-ethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is HESZYPUBXPONIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4S2/c1-3-19-8-4-5-10-21(19)23-22(27)26(18-20-9-6-17-28-20)12-7-11-25-15-13-24(2)14-16-25/h4-6,8-10,17H,3,7,11-16,18H2,1-2H3,(H,23,27).
What are the key properties of 3-(2-ethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea?
3-(2-ethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 416.66 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 4086718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).