ethyl 4-[(3-chloro-2-methylphenyl)carbamothioyl-[2-(dimethylamino)ethyl]amino]piperidine-1-carboxylate

C20H31ClN4O2S — CID 12005254

IUPACethyl 4-[(3-chloro-2-methylphenyl)carbamothioyl-[2-(dimethylamino)ethyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(CCN(C)C)C(=S)Nc2cccc(Cl)c2C)CC1
InChIInChI=1S/C20H31ClN4O2S/c1-5-27-20(26)24-11-9-16(10-12-24)25(14-13-23(3)4)19(28)22-18-8-6-7-17(21)15(18)2/h6-8,16H,5,9-14H2,1-4H3,(H,22,28)
InChIKeyRXKNNYYVHUJWOS-UHFFFAOYSA-N
MW427.01 g/mol
LogP3.83
Rot. Bonds6

About ethyl 4-[(3-chloro-2-methylphenyl)carbamothioyl-[2-(dimethylamino)ethyl]amino]piperidine-1-carboxylate

ethyl 4-[(3-chloro-2-methylphenyl)carbamothioyl-[2-(dimethylamino)ethyl]amino]piperidine-1-carboxylate (PubChem CID 12005254) has the molecular formula C20H31ClN4O2S and a molecular weight of 427.01 g/mol. Its IUPAC name is ethyl 4-[(3-chloro-2-methylphenyl)carbamothioyl-[2-(dimethylamino)ethyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-chloro-2-methylphenyl)carbamothioyl-[2-(dimethylamino)ethyl]amino]piperidine-1-carboxylate
PubChem CID12005254
Molecular FormulaC20H31ClN4O2S
Molecular Weight427.01 g/mol
Exact Mass426.19
IUPAC Nameethyl 4-[(3-chloro-2-methylphenyl)carbamothioyl-[2-(dimethylamino)ethyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(CCN(C)C)C(=S)Nc2cccc(Cl)c2C)CC1
InChIInChI=1S/C20H31ClN4O2S/c1-5-27-20(26)24-11-9-16(10-12-24)25(14-13-23(3)4)19(28)22-18-8-6-7-17(21)15(18)2/h6-8,16H,5,9-14H2,1-4H3,(H,22,28)
InChIKeyRXKNNYYVHUJWOS-UHFFFAOYSA-N
XLogP3.83
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.01
LogP ≤ 53.83
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

ethyl 4-[2-(dimethylamino)ethyl-[(2-methylphenyl)carbamothioyl]amino]piperidine-1-carboxylate
CID 12005256
1-(1-acetylpiperidin-4-yl)-3-(3-chloro-2-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 4062174
ethyl 4-[methyl(naphthalen-1-ylcarbamothioyl)amino]piperidine-1-carboxylate
CID 10571278
ethyl 4-[(2-chlorophenyl)carbamothioylamino]piperidine-1-carboxylate
CID 3869393
ethyl (3R)-1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-3-carboxylate
CID 899552
ethyl (3R)-1-[(3-chloro-2-methylphenyl)carbamoyl]piperidine-3-carboxylate
CID 51944275
ethyl 4-[2-(2-chloroanilino)-2-oxoacetyl]piperazine-1-carboxylate
CID 108500387
ethyl 4-[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163413
3-(3-chloro-2-methylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1-methylpiperidin-4-yl)thiourea
CID 4674618
methyl 1-[(3-chloro-2-methylphenyl)carbamothioyl]piperidine-4-carboxylate
CID 8743351
ethyl 4-[3-(3-chloro-2-methylanilino)propanoyl]piperazine-1-carboxylate
CID 109029054
3-(3-chloro-2-methylphenyl)-1,1-dipropylthiourea
CID 17379704

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-chloro-2-methylphenyl)carbamothioyl-[2-(dimethylamino)ethyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(3-chloro-2-methylphenyl)carbamothioyl-[2-(dimethylamino)ethyl]amino]piperidine-1-carboxylate (CID 12005254) is ethyl 4-[(3-chloro-2-methylphenyl)carbamothioyl-[2-(dimethylamino)ethyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3-chloro-2-methylphenyl)carbamothioyl-[2-(dimethylamino)ethyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3-chloro-2-methylphenyl)carbamothioyl-[2-(dimethylamino)ethyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N(CCN(C)C)C(=S)Nc2cccc(Cl)c2C)CC1.
What is the InChIKey of ethyl 4-[(3-chloro-2-methylphenyl)carbamothioyl-[2-(dimethylamino)ethyl]amino]piperidine-1-carboxylate?
The InChIKey is RXKNNYYVHUJWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN4O2S/c1-5-27-20(26)24-11-9-16(10-12-24)25(14-13-23(3)4)19(28)22-18-8-6-7-17(21)15(18)2/h6-8,16H,5,9-14H2,1-4H3,(H,22,28).
What are the key properties of ethyl 4-[(3-chloro-2-methylphenyl)carbamothioyl-[2-(dimethylamino)ethyl]amino]piperidine-1-carboxylate?
ethyl 4-[(3-chloro-2-methylphenyl)carbamothioyl-[2-(dimethylamino)ethyl]amino]piperidine-1-carboxylate has a molecular weight of 427.01 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-chloro-2-methylphenyl)carbamothioyl-[2-(dimethylamino)ethyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 12005254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).