3-(2,3-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea

C21H29N3OS2 — CID 8628559

IUPAC3-(2,3-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1cccc(NC(=S)N(CCCN2CCOCC2)Cc2cccs2)c1C
InChIInChI=1S/C21H29N3OS2/c1-17-6-3-8-20(18(17)2)22-21(26)24(16-19-7-4-15-27-19)10-5-9-23-11-13-25-14-12-23/h3-4,6-8,15H,5,9-14,16H2,1-2H3,(H,22,26)
InChIKeyAVZVGFURZPPSTO-UHFFFAOYSA-N
MW403.62 g/mol
LogP4.29
Rot. Bonds7

About 3-(2,3-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea

3-(2,3-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 8628559) has the molecular formula C21H29N3OS2 and a molecular weight of 403.62 g/mol. Its IUPAC name is 3-(2,3-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(2,3-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID8628559
Molecular FormulaC21H29N3OS2
Molecular Weight403.62 g/mol
Exact Mass403.18
IUPAC Name3-(2,3-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1cccc(NC(=S)N(CCCN2CCOCC2)Cc2cccs2)c1C
InChIInChI=1S/C21H29N3OS2/c1-17-6-3-8-20(18(17)2)22-21(26)24(16-19-7-4-15-27-19)10-5-9-23-11-13-25-14-12-23/h3-4,6-8,15H,5,9-14,16H2,1-2H3,(H,22,26)
InChIKeyAVZVGFURZPPSTO-UHFFFAOYSA-N
XLogP4.29
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.62
LogP ≤ 54.29
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

3-(2-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4152505
3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4109278
3-(4-chloro-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4144896
3-(2,3-dimethylphenyl)-1-[(1-methylindol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 53204633
3-(4-ethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8628567
3-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4164298
3-(2-ethyl-6-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 46504226
1-[(2-methylphenyl)methyl]-3-(3-methyl-2-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4625166
3-(2-ethylphenyl)-1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4086716
3-(2-methoxyphenyl)-1-(3-piperidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4276111
N-butyl-N-ethyl-2-[[3-morpholin-4-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetamide
CID 46504175
3-(4-chloro-2-methoxy-5-methylphenyl)-1-[3-(4-ethylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
CID 46504238

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 3-(2,3-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea (CID 8628559) is 3-(2,3-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(2,3-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 3-(2,3-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea is Cc1cccc(NC(=S)N(CCCN2CCOCC2)Cc2cccs2)c1C.
What is the InChIKey of 3-(2,3-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is AVZVGFURZPPSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3OS2/c1-17-6-3-8-20(18(17)2)22-21(26)24(16-19-7-4-15-27-19)10-5-9-23-11-13-25-14-12-23/h3-4,6-8,15H,5,9-14,16H2,1-2H3,(H,22,26).
What are the key properties of 3-(2,3-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
3-(2,3-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 403.62 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 8628559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).