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

C20H27ClN4S2 — CID 5073031

IUPAC3-(4-chlorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCN1CCN(CCCN(Cc2cccs2)C(=S)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H27ClN4S2/c1-23-11-13-24(14-12-23)9-3-10-25(16-19-4-2-15-27-19)20(26)22-18-7-5-17(21)6-8-18/h2,4-8,15H,3,9-14,16H2,1H3,(H,22,26)
InChIKeyRINDZZJUJBECOH-UHFFFAOYSA-N
MW423.05 g/mol
LogP4.24
Rot. Bonds7

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

3-(4-chlorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 5073031) has the molecular formula C20H27ClN4S2 and a molecular weight of 423.05 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
PubChem CID5073031
Molecular FormulaC20H27ClN4S2
Molecular Weight423.05 g/mol
Exact Mass422.14
IUPAC Name3-(4-chlorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCN1CCN(CCCN(Cc2cccs2)C(=S)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H27ClN4S2/c1-23-11-13-24(14-12-23)9-3-10-25(16-19-4-2-15-27-19)20(26)22-18-7-5-17(21)6-8-18/h2,4-8,15H,3,9-14,16H2,1H3,(H,22,26)
InChIKeyRINDZZJUJBECOH-UHFFFAOYSA-N
XLogP4.24
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.05
LogP ≤ 54.24
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-(3,5-dichlorophenyl)-N'-(2-thienylmethyl)thiourea
CID 2730105
1-(3-Chlorophenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 2059105
1-(4-Chlorophenyl)-4-(thiophen-2-ylmethyl)piperazine
CID 763774
1-(2-Chlorophenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 892696
1-(4-Chlorophenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 2257886
1-(2-Chlorophenyl)-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)thiourea
CID 3639893
1-(2,4-Dichlorophenyl)-3-(1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl)thiourea
CID 4359782
N-[3-(4-methylpiperazin-1-yl)propyl]-N'-[3-(methylthio)phenyl]-N-(thien-2-ylmethyl)thiourea
CID 5073167
N'-(5-chloro-2-methylphenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-N-(thien-2-ylmethyl)thiourea
CID 5102015
1-[5-Tert-butyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-3-(4-chlorophenyl)urea
CID 11655437
N-(2,4-dichlorophenyl)-4-propyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide
CID 2739366
3-(4-Chlorophenyl)-1,1-bis(thiophen-2-ylmethyl)urea
CID 1163207

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 3-(4-chlorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea (CID 5073031) is 3-(4-chlorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 3-(4-chlorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea is CN1CCN(CCCN(Cc2cccs2)C(=S)Nc2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is RINDZZJUJBECOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4S2/c1-23-11-13-24(14-12-23)9-3-10-25(16-19-4-2-15-27-19)20(26)22-18-7-5-17(21)6-8-18/h2,4-8,15H,3,9-14,16H2,1H3,(H,22,26).
What are the key properties of 3-(4-chlorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea?
3-(4-chlorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 423.05 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 5073031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).