3-(4-chloro-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea

C20H26ClN3OS2 — CID 4144896

IUPAC3-(4-chloro-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1cc(NC(=S)N(CCCN2CCOCC2)Cc2cccs2)ccc1Cl
InChIInChI=1S/C20H26ClN3OS2/c1-16-14-17(5-6-19(16)21)22-20(26)24(15-18-4-2-13-27-18)8-3-7-23-9-11-25-12-10-23/h2,4-6,13-14H,3,7-12,15H2,1H3,(H,22,26)
InChIKeyCBXIECHYWFEJEB-UHFFFAOYSA-N
MW424.04 g/mol
LogP4.63
Rot. Bonds7

About 3-(4-chloro-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea

3-(4-chloro-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 4144896) has the molecular formula C20H26ClN3OS2 and a molecular weight of 424.04 g/mol. Its IUPAC name is 3-(4-chloro-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(4-chloro-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID4144896
Molecular FormulaC20H26ClN3OS2
Molecular Weight424.04 g/mol
Exact Mass423.12
IUPAC Name3-(4-chloro-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1cc(NC(=S)N(CCCN2CCOCC2)Cc2cccs2)ccc1Cl
InChIInChI=1S/C20H26ClN3OS2/c1-16-14-17(5-6-19(16)21)22-20(26)24(15-18-4-2-13-27-18)8-3-7-23-9-11-25-12-10-23/h2,4-6,13-14H,3,7-12,15H2,1H3,(H,22,26)
InChIKeyCBXIECHYWFEJEB-UHFFFAOYSA-N
XLogP4.63
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.04
LogP ≤ 54.63
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-(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-(2,3-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8628559
3-(4-chloro-3-methylphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4087831
3-(3-chloro-4-methylphenyl)-1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4137462
1-[(3-chlorophenyl)methyl]-3-(3,4-dichlorophenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 3628977
3-(3-chloro-4-methylphenyl)-1-(2-thiophen-2-ylethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8561785
3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4109278
3-(4-methylphenyl)-1-[3-(4-methylpiperidin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
CID 3349072
1-benzyl-3-(4-chloro-3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4168237
3-[(3-chloro-4-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium
CID 8676254
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-(4-chloro-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 3-(4-chloro-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea (CID 4144896) is 3-(4-chloro-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(4-chloro-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 3-(4-chloro-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea is Cc1cc(NC(=S)N(CCCN2CCOCC2)Cc2cccs2)ccc1Cl.
What is the InChIKey of 3-(4-chloro-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is CBXIECHYWFEJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3OS2/c1-16-14-17(5-6-19(16)21)22-20(26)24(15-18-4-2-13-27-18)8-3-7-23-9-11-25-12-10-23/h2,4-6,13-14H,3,7-12,15H2,1H3,(H,22,26).
What are the key properties of 3-(4-chloro-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea?
3-(4-chloro-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 424.04 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 4144896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).