3-(3-chloro-4-methylphenyl)-1-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea

C22H31ClN3S2+ — CID 3605074

IUPAC3-(3-chloro-4-methylphenyl)-1-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1ccc(NC(=S)N(CCC[NH+]2CCC(C)CC2)Cc2cccs2)cc1Cl
InChIInChI=1S/C22H30ClN3S2/c1-17-8-12-25(13-9-17)10-4-11-26(16-20-5-3-14-28-20)22(27)24-19-7-6-18(2)21(23)15-19/h3,5-7,14-15,17H,4,8-13,16H2,1-2H3,(H,24,27)/p+1
InChIKeyXUKVRZKMUMFMIH-UHFFFAOYSA-O
MW437.10 g/mol
LogP4.61
Rot. Bonds7

About 3-(3-chloro-4-methylphenyl)-1-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea

3-(3-chloro-4-methylphenyl)-1-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 3605074) has the molecular formula C22H31ClN3S2+ and a molecular weight of 437.10 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-1-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-1-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
PubChem CID3605074
Molecular FormulaC22H31ClN3S2+
Molecular Weight437.10 g/mol
Exact Mass436.16
IUPAC Name3-(3-chloro-4-methylphenyl)-1-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1ccc(NC(=S)N(CCC[NH+]2CCC(C)CC2)Cc2cccs2)cc1Cl
InChIInChI=1S/C22H30ClN3S2/c1-17-8-12-25(13-9-17)10-4-11-26(16-20-5-3-14-28-20)22(27)24-19-7-6-18(2)21(23)15-19/h3,5-7,14-15,17H,4,8-13,16H2,1-2H3,(H,24,27)/p+1
InChIKeyXUKVRZKMUMFMIH-UHFFFAOYSA-O
XLogP4.61
TPSA19.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.10
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-4-methylphenyl)-1-(2-thiophen-2-ylethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8561785
3-[(3-chloro-4-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium
CID 8676254
3-(3-chloro-4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 7988183
3-(4-chloro-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4144896
3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 7988182
3-(4-methylphenyl)-1-[3-(4-methylpiperidin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
CID 3349072
3-(4-methoxyphenyl)-1-(3-piperidin-1-ium-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4080890
3-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8675644
3-(5-chloro-2-methylphenyl)-1-(furan-2-ylmethyl)-1-[3-(4-methylpiperidin-1-ium-1-yl)propyl]thiourea
CID 5102020
1-benzyl-3-(4-chloro-3-methylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4168237
1-[2-(dimethylamino)ethyl]-3-(3,4-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 3507286
3-(3-methylphenyl)-1-(2-thiophen-2-ylethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8561767

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-1-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-1-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea (CID 3605074) is 3-(3-chloro-4-methylphenyl)-1-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-1-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-1-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea is Cc1ccc(NC(=S)N(CCC[NH+]2CCC(C)CC2)Cc2cccs2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-1-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is XUKVRZKMUMFMIH-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H30ClN3S2/c1-17-8-12-25(13-9-17)10-4-11-26(16-20-5-3-14-28-20)22(27)24-19-7-6-18(2)21(23)15-19/h3,5-7,14-15,17H,4,8-13,16H2,1-2H3,(H,24,27)/p+1.
What are the key properties of 3-(3-chloro-4-methylphenyl)-1-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea?
3-(3-chloro-4-methylphenyl)-1-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 437.10 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-1-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 3605074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).