1-(2,5-dimethylphenyl)-3-[(1S,2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]thiourea

C26H31FN4S2 — CID 30889304

IUPAC1-(2,5-dimethylphenyl)-3-[(1S,2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]thiourea
SMILESCc1ccc(C)c(NC(=S)N[C@@H](C)[C@@H](c2cccs2)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C26H31FN4S2/c1-18-6-7-19(2)23(17-18)29-26(32)28-20(3)25(24-5-4-16-33-24)31-14-12-30(13-15-31)22-10-8-21(27)9-11-22/h4-11,16-17,20,25H,12-15H2,1-3H3,(H2,28,29,32)/t20-,25-/m0/s1
InChIKeyJDSSXESZIAALLY-CPJSRVTESA-N
MW482.69 g/mol
LogP5.74
Rot. Bonds6

About 1-(2,5-dimethylphenyl)-3-[(1S,2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]thiourea

1-(2,5-dimethylphenyl)-3-[(1S,2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]thiourea (PubChem CID 30889304) has the molecular formula C26H31FN4S2 and a molecular weight of 482.69 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-[(1S,2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]thiourea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-[(1S,2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]thiourea
PubChem CID30889304
Molecular FormulaC26H31FN4S2
Molecular Weight482.69 g/mol
Exact Mass482.20
IUPAC Name1-(2,5-dimethylphenyl)-3-[(1S,2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]thiourea
SMILESCc1ccc(C)c(NC(=S)N[C@@H](C)[C@@H](c2cccs2)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C26H31FN4S2/c1-18-6-7-19(2)23(17-18)29-26(32)28-20(3)25(24-5-4-16-33-24)31-14-12-30(13-15-31)22-10-8-21(27)9-11-22/h4-11,16-17,20,25H,12-15H2,1-3H3,(H2,28,29,32)/t20-,25-/m0/s1
InChIKeyJDSSXESZIAALLY-CPJSRVTESA-N
XLogP5.74
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.69
LogP ≤ 55.74
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-(2,5-dimethylphenyl)-3-[(1S,2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]thiourea
CID 30889249
N-[(1R,2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-2-methylpropanamide
CID 7086561
1-(2-methylphenyl)-3-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 16806617
2,6-difluoro-N-[(1S,2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzamide
CID 27397015
2-fluoro-N-[(1S,2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzamide
CID 27397145
2-chloro-N-[(1R,2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzamide
CID 129366046
4-fluoro-N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]benzamide
CID 20866508
1-(2,5-dimethylphenyl)-3-[(1S,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]thiourea
CID 8656601
1-(2,5-dimethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100724997
1-(2,5-dimethylphenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]thiourea
CID 7086728
N-[(1R,2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 27397079
1-(2,5-dimethylphenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100714819

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-[(1S,2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]thiourea?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-[(1S,2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]thiourea (CID 30889304) is 1-(2,5-dimethylphenyl)-3-[(1S,2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]thiourea.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-[(1S,2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]thiourea?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-[(1S,2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]thiourea is Cc1ccc(C)c(NC(=S)N[C@@H](C)[C@@H](c2cccs2)N2CCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-[(1S,2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]thiourea?
The InChIKey is JDSSXESZIAALLY-CPJSRVTESA-N. The full InChI is InChI=1S/C26H31FN4S2/c1-18-6-7-19(2)23(17-18)29-26(32)28-20(3)25(24-5-4-16-33-24)31-14-12-30(13-15-31)22-10-8-21(27)9-11-22/h4-11,16-17,20,25H,12-15H2,1-3H3,(H2,28,29,32)/t20-,25-/m0/s1.
What are the key properties of 1-(2,5-dimethylphenyl)-3-[(1S,2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]thiourea?
1-(2,5-dimethylphenyl)-3-[(1S,2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]thiourea has a molecular weight of 482.69 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-[(1S,2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]thiourea is sourced from PubChem (CID 30889304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).