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

C21H30N4S2 — CID 12005974

IUPAC1-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-(2-phenylethyl)thiourea
SMILESCC(NC(=S)NCCc1ccccc1)C(c1cccs1)N1CCN(C)CC1
InChIInChI=1S/C21H30N4S2/c1-17(23-21(26)22-11-10-18-7-4-3-5-8-18)20(19-9-6-16-27-19)25-14-12-24(2)13-15-25/h3-9,16-17,20H,10-15H2,1-2H3,(H2,22,23,26)
InChIKeySOIWUPYQCIVMPD-UHFFFAOYSA-N
MW402.63 g/mol
LogP3.13
Rot. Bonds7

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

1-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-(2-phenylethyl)thiourea (PubChem CID 12005974) has the molecular formula C21H30N4S2 and a molecular weight of 402.63 g/mol. Its IUPAC name is 1-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-(2-phenylethyl)thiourea
PubChem CID12005974
Molecular FormulaC21H30N4S2
Molecular Weight402.63 g/mol
Exact Mass402.19
IUPAC Name1-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-(2-phenylethyl)thiourea
SMILESCC(NC(=S)NCCc1ccccc1)C(c1cccs1)N1CCN(C)CC1
InChIInChI=1S/C21H30N4S2/c1-17(23-21(26)22-11-10-18-7-4-3-5-8-18)20(19-9-6-16-27-19)25-14-12-24(2)13-15-25/h3-9,16-17,20H,10-15H2,1-2H3,(H2,22,23,26)
InChIKeySOIWUPYQCIVMPD-UHFFFAOYSA-N
XLogP3.13
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.63
LogP ≤ 53.13
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

N5-methyl-4-propyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-5-carbothioamide
CID 2739368
2-phenyl-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethan-1-amine
CID 20115426
Benzyl(1-(thiophen-2-yl)propan-2-yl)amine
CID 4868418
1-[2-(Dimethylamino)-3-phenylpropyl]-3-(1-thiophen-3-ylpropan-2-yl)urea
CID 71887675
1-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-[(2S)-1-thiophen-3-ylpropan-2-yl]urea
CID 94438674
N5,4-dimethyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-5-carbothioamide
CID 2739271
2-(4-(propan-2-yl)phenyl)-2-(4H,5H,6H,7H-thieno(3,2-c)pyridin-5-yl)ethan-1-amine
CID 43180384
(4-Benzylpiperazin-1-yl)-(5-methylthiophen-2-yl)methanethione
CID 2455027
2-({Cyclopentyl[(thiophen-2-YL)methyl]carbamothioyl}amino)-N-(1-phenylethyl)acetamide
CID 4048421
N-(1-(4-benzylpiperazin-1-yl)-1-(thiophen-2-yl)propan-2-yl)methanesulfonamide
CID 5310439
1-Cyclohexyl-3-[1-[4-(phenylmethyl)-1-piperazinyl]-1-thiophen-2-ylpropan-2-yl]urea
CID 9550850
1-(1-(4-Benzylpiperazin-1-yl)-1-(thiophen-2-yl)propan-2-yl)-3-phenethylthiourea
CID 12005953

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-(2-phenylethyl)thiourea (CID 12005974) is 1-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-(2-phenylethyl)thiourea is CC(NC(=S)NCCc1ccccc1)C(c1cccs1)N1CCN(C)CC1.
What is the InChIKey of 1-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-(2-phenylethyl)thiourea?
The InChIKey is SOIWUPYQCIVMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4S2/c1-17(23-21(26)22-11-10-18-7-4-3-5-8-18)20(19-9-6-16-27-19)25-14-12-24(2)13-15-25/h3-9,16-17,20H,10-15H2,1-2H3,(H2,22,23,26).
What are the key properties of 1-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-(2-phenylethyl)thiourea?
1-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-(2-phenylethyl)thiourea has a molecular weight of 402.63 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 12005974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).