[5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate

C21H30N6O2S2 — CID 87913929

IUPAC[5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate
SMILESCn1ccnc1SCC1CCN(C(=O)Oc2ccc(NC(=S)NC(C)(C)C)cn2)CC1
InChIInChI=1S/C21H30N6O2S2/c1-21(2,3)25-18(30)24-16-5-6-17(23-13-16)29-20(28)27-10-7-15(8-11-27)14-31-19-22-9-12-26(19)4/h5-6,9,12-13,15H,7-8,10-11,14H2,1-4H3,(H2,24,25,30)
InChIKeyDYKRMHDYPCYJKX-UHFFFAOYSA-N
MW462.65 g/mol
LogP3.90
Rot. Bonds5

About [5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate

[5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate (PubChem CID 87913929) has the molecular formula C21H30N6O2S2 and a molecular weight of 462.65 g/mol. Its IUPAC name is [5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name[5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate
PubChem CID87913929
Molecular FormulaC21H30N6O2S2
Molecular Weight462.65 g/mol
Exact Mass462.19
IUPAC Name[5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate
SMILESCn1ccnc1SCC1CCN(C(=O)Oc2ccc(NC(=S)NC(C)(C)C)cn2)CC1
InChIInChI=1S/C21H30N6O2S2/c1-21(2,3)25-18(30)24-16-5-6-17(23-13-16)29-20(28)27-10-7-15(8-11-27)14-31-19-22-9-12-26(19)4/h5-6,9,12-13,15H,7-8,10-11,14H2,1-4H3,(H2,24,25,30)
InChIKeyDYKRMHDYPCYJKX-UHFFFAOYSA-N
XLogP3.90
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.65
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate?
The IUPAC name of [5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate (CID 87913929) is [5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for [5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate?
The canonical SMILES for [5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate is Cn1ccnc1SCC1CCN(C(=O)Oc2ccc(NC(=S)NC(C)(C)C)cn2)CC1.
What is the InChIKey of [5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate?
The InChIKey is DYKRMHDYPCYJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2S2/c1-21(2,3)25-18(30)24-16-5-6-17(23-13-16)29-20(28)27-10-7-15(8-11-27)14-31-19-22-9-12-26(19)4/h5-6,9,12-13,15H,7-8,10-11,14H2,1-4H3,(H2,24,25,30).
What are the key properties of [5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate?
[5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate has a molecular weight of 462.65 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(tert-butylcarbamothioylamino)-2-pyridinyl] 4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 87913929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).