1-(2-methylphenyl)-3-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea

C20H28N4S2 — CID 16806617

IUPAC1-(2-methylphenyl)-3-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea
SMILESCc1ccccc1NC(=S)NC(C)C(c1cccs1)N1CCN(C)CC1
InChIInChI=1S/C20H28N4S2/c1-15-7-4-5-8-17(15)22-20(25)21-16(2)19(18-9-6-14-26-18)24-12-10-23(3)11-13-24/h4-9,14,16,19H,10-13H2,1-3H3,(H2,21,22,25)
InChIKeyLFWPVSNFMSKJIR-UHFFFAOYSA-N
MW388.61 g/mol
LogP3.72
Rot. Bonds5

About 1-(2-methylphenyl)-3-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea

1-(2-methylphenyl)-3-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea (PubChem CID 16806617) has the molecular formula C20H28N4S2 and a molecular weight of 388.61 g/mol. Its IUPAC name is 1-(2-methylphenyl)-3-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea.

Molecular Properties

Compound Name1-(2-methylphenyl)-3-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea
PubChem CID16806617
Molecular FormulaC20H28N4S2
Molecular Weight388.61 g/mol
Exact Mass388.18
IUPAC Name1-(2-methylphenyl)-3-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea
SMILESCc1ccccc1NC(=S)NC(C)C(c1cccs1)N1CCN(C)CC1
InChIInChI=1S/C20H28N4S2/c1-15-7-4-5-8-17(15)22-20(25)21-16(2)19(18-9-6-14-26-18)24-12-10-23(3)11-13-24/h4-9,14,16,19H,10-13H2,1-3H3,(H2,21,22,25)
InChIKeyLFWPVSNFMSKJIR-UHFFFAOYSA-N
XLogP3.72
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.61
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dimethylphenyl)-3-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 7086808
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CID 3639893
1-(2-chlorophenyl)-3-[(1R,2R)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
CID 2328183
1-(2,3-dimethylphenyl)-3-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea
CID 2049741
1-(2,5-dimethylphenyl)-3-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]thiourea
CID 30889249
1-(2,5-dimethylphenyl)-3-[(1S,2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]thiourea
CID 30889304
1-(3-chloro-2-methylphenyl)-3-(1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl)thiourea
CID 16806613
1-(2-methylphenyl)-3-[(1S,2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 7086771
2-methyl-N-[(1R,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]propanamide
CID 92665810
2-methyl-N-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]propanamide
CID 92665812
1-(3-chloro-2-methylphenyl)-3-[(1S,2R)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]thiourea
CID 2149814
1-(2,4-dichlorophenyl)-3-[(1S,2S)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
CID 2330877

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-3-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea?
The IUPAC name of 1-(2-methylphenyl)-3-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea (CID 16806617) is 1-(2-methylphenyl)-3-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea.
What is the SMILES notation for 1-(2-methylphenyl)-3-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea?
The canonical SMILES for 1-(2-methylphenyl)-3-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea is Cc1ccccc1NC(=S)NC(C)C(c1cccs1)N1CCN(C)CC1.
What is the InChIKey of 1-(2-methylphenyl)-3-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea?
The InChIKey is LFWPVSNFMSKJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4S2/c1-15-7-4-5-8-17(15)22-20(25)21-16(2)19(18-9-6-14-26-18)24-12-10-23(3)11-13-24/h4-9,14,16,19H,10-13H2,1-3H3,(H2,21,22,25).
What are the key properties of 1-(2-methylphenyl)-3-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea?
1-(2-methylphenyl)-3-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea has a molecular weight of 388.61 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-3-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea is sourced from PubChem (CID 16806617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).