methyl 4-carbamothioyl-1-[(2,5-dimethylphenyl)carbamoyl]piperidine-4-carboxylate

C17H23N3O3S — CID 125499527

IUPACmethyl 4-carbamothioyl-1-[(2,5-dimethylphenyl)carbamoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1(C(N)=S)CCN(C(=O)Nc2cc(C)ccc2C)CC1
InChIInChI=1S/C17H23N3O3S/c1-11-4-5-12(2)13(10-11)19-16(22)20-8-6-17(7-9-20,14(18)24)15(21)23-3/h4-5,10H,6-9H2,1-3H3,(H2,18,24)(H,19,22)
InChIKeyAGCCPNBIBISNOF-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.38
Rot. Bonds3

About methyl 4-carbamothioyl-1-[(2,5-dimethylphenyl)carbamoyl]piperidine-4-carboxylate

methyl 4-carbamothioyl-1-[(2,5-dimethylphenyl)carbamoyl]piperidine-4-carboxylate (PubChem CID 125499527) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is methyl 4-carbamothioyl-1-[(2,5-dimethylphenyl)carbamoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-carbamothioyl-1-[(2,5-dimethylphenyl)carbamoyl]piperidine-4-carboxylate
PubChem CID125499527
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Namemethyl 4-carbamothioyl-1-[(2,5-dimethylphenyl)carbamoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1(C(N)=S)CCN(C(=O)Nc2cc(C)ccc2C)CC1
InChIInChI=1S/C17H23N3O3S/c1-11-4-5-12(2)13(10-11)19-16(22)20-8-6-17(7-9-20,14(18)24)15(21)23-3/h4-5,10H,6-9H2,1-3H3,(H2,18,24)(H,19,22)
InChIKeyAGCCPNBIBISNOF-UHFFFAOYSA-N
XLogP2.38
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-[(2,5-dimethylphenyl)carbamoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72886739
4-(aminosulfanylmethyl)-N-(2,5-dimethylphenyl)piperazine-1-carboxamide
CID 141244559
N-(2,5-dimethylphenyl)-4-(2,6-dimethylphenyl)piperazine-1-carboxamide
CID 23829397
(5S)-N-(2,5-dimethylphenyl)-1,3-dioxo-2,7-diazaspiro[4.4]nonane-7-carboxamide
CID 96579065
N-(2,5-dimethylphenyl)-4-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 6466682
1-carbamothioyl-N-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxamide
CID 80591589
1-[(2,5-dimethylphenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 63135826
1-[(2,5-dimethylphenyl)carbamothioyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide
CID 4752589
N-(2,5-dimethylphenyl)-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxamide
CID 108971649
4-(2,6-difluorophenyl)-N-(2,5-dimethylphenyl)piperazine-1-carboxamide
CID 113111598
N-(2-amino-5-methylphenyl)pyrrolidine-1-carboxamide
CID 112557540
(4aS,8aR)-N-(2,5-dimethylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51943981

Frequently Asked Questions

What is the IUPAC name of methyl 4-carbamothioyl-1-[(2,5-dimethylphenyl)carbamoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 4-carbamothioyl-1-[(2,5-dimethylphenyl)carbamoyl]piperidine-4-carboxylate (CID 125499527) is methyl 4-carbamothioyl-1-[(2,5-dimethylphenyl)carbamoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 4-carbamothioyl-1-[(2,5-dimethylphenyl)carbamoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 4-carbamothioyl-1-[(2,5-dimethylphenyl)carbamoyl]piperidine-4-carboxylate is COC(=O)C1(C(N)=S)CCN(C(=O)Nc2cc(C)ccc2C)CC1.
What is the InChIKey of methyl 4-carbamothioyl-1-[(2,5-dimethylphenyl)carbamoyl]piperidine-4-carboxylate?
The InChIKey is AGCCPNBIBISNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-11-4-5-12(2)13(10-11)19-16(22)20-8-6-17(7-9-20,14(18)24)15(21)23-3/h4-5,10H,6-9H2,1-3H3,(H2,18,24)(H,19,22).
What are the key properties of methyl 4-carbamothioyl-1-[(2,5-dimethylphenyl)carbamoyl]piperidine-4-carboxylate?
methyl 4-carbamothioyl-1-[(2,5-dimethylphenyl)carbamoyl]piperidine-4-carboxylate has a molecular weight of 349.46 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-carbamothioyl-1-[(2,5-dimethylphenyl)carbamoyl]piperidine-4-carboxylate is sourced from PubChem (CID 125499527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).