3-[(3-chloro-4-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium

C18H25ClN3S2+ — CID 8676254

IUPAC3-[(3-chloro-4-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium
SMILESCc1ccc(NC(=S)N(CCC[NH+](C)C)Cc2cccs2)cc1Cl
InChIInChI=1S/C18H24ClN3S2/c1-14-7-8-15(12-17(14)19)20-18(23)22(10-5-9-21(2)3)13-16-6-4-11-24-16/h4,6-8,11-12H,5,9-10,13H2,1-3H3,(H,20,23)/p+1
InChIKeyOXKRBRWDZCLQFF-UHFFFAOYSA-O
MW383.01 g/mol
LogP3.44
Rot. Bonds7

About 3-[(3-chloro-4-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium

3-[(3-chloro-4-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium (PubChem CID 8676254) has the molecular formula C18H25ClN3S2+ and a molecular weight of 383.01 g/mol. Its IUPAC name is 3-[(3-chloro-4-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(3-chloro-4-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium
PubChem CID8676254
Molecular FormulaC18H25ClN3S2+
Molecular Weight383.01 g/mol
Exact Mass382.12
IUPAC Name3-[(3-chloro-4-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium
SMILESCc1ccc(NC(=S)N(CCC[NH+](C)C)Cc2cccs2)cc1Cl
InChIInChI=1S/C18H24ClN3S2/c1-14-7-8-15(12-17(14)19)20-18(23)22(10-5-9-21(2)3)13-16-6-4-11-24-16/h4,6-8,11-12H,5,9-10,13H2,1-3H3,(H,20,23)/p+1
InChIKeyOXKRBRWDZCLQFF-UHFFFAOYSA-O
XLogP3.44
TPSA19.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.01
LogP ≤ 53.44
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
dimethyl-[3-[(3-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl]azanium
CID 7943664
3-[(3-bromophenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium
CID 9236691
3-[(2,5-dimethylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium
CID 7775127
3-(3-chloro-4-methylphenyl)-1-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
CID 3605074
3-(3-chloro-4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 7988183
3-(3-chloro-4-methylphenyl)-1-(furan-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 7988182
3-(4-chloro-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4144896
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-[benzyl-[(3,4-dimethylphenyl)carbamothioyl]amino]propyl-dimethylazanium
CID 8628523
2-[(2,6-dimethylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]ethyl-dimethylazanium
CID 4600985

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium?
The IUPAC name of 3-[(3-chloro-4-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium (CID 8676254) is 3-[(3-chloro-4-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[(3-chloro-4-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium?
The canonical SMILES for 3-[(3-chloro-4-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium is Cc1ccc(NC(=S)N(CCC[NH+](C)C)Cc2cccs2)cc1Cl.
What is the InChIKey of 3-[(3-chloro-4-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium?
The InChIKey is OXKRBRWDZCLQFF-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H24ClN3S2/c1-14-7-8-15(12-17(14)19)20-18(23)22(10-5-9-21(2)3)13-16-6-4-11-24-16/h4,6-8,11-12H,5,9-10,13H2,1-3H3,(H,20,23)/p+1.
What are the key properties of 3-[(3-chloro-4-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium?
3-[(3-chloro-4-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium has a molecular weight of 383.01 g/mol, XLogP of 3.44, 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)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium is sourced from PubChem (CID 8676254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).