4-(5-cyano-2-pyridinyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide

C19H21N5O2S — CID 4996157

IUPAC4-(5-cyano-2-pyridinyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccc(OC)c(NC(=S)N2CCN(c3ccc(C#N)cn3)CC2)c1
InChIInChI=1S/C19H21N5O2S/c1-25-15-4-5-17(26-2)16(11-15)22-19(27)24-9-7-23(8-10-24)18-6-3-14(12-20)13-21-18/h3-6,11,13H,7-10H2,1-2H3,(H,22,27)
InChIKeyMAKDKZAXQSPHQN-UHFFFAOYSA-N
MW383.48 g/mol
LogP2.49
Rot. Bonds4

About 4-(5-cyano-2-pyridinyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide

4-(5-cyano-2-pyridinyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide (PubChem CID 4996157) has the molecular formula C19H21N5O2S and a molecular weight of 383.48 g/mol. Its IUPAC name is 4-(5-cyano-2-pyridinyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(5-cyano-2-pyridinyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide
PubChem CID4996157
Molecular FormulaC19H21N5O2S
Molecular Weight383.48 g/mol
Exact Mass383.14
IUPAC Name4-(5-cyano-2-pyridinyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccc(OC)c(NC(=S)N2CCN(c3ccc(C#N)cn3)CC2)c1
InChIInChI=1S/C19H21N5O2S/c1-25-15-4-5-17(26-2)16(11-15)22-19(27)24-9-7-23(8-10-24)18-6-3-14(12-20)13-21-18/h3-6,11,13H,7-10H2,1-2H3,(H,22,27)
InChIKeyMAKDKZAXQSPHQN-UHFFFAOYSA-N
XLogP2.49
TPSA73.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-dimethoxyphenyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide
CID 4669459
6-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 31662337
6-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 34010287
4-(2,4-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)piperazine-1-carbothioamide
CID 3530283
N-(3-cyanophenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide
CID 3585680
N-(2,4-dimethoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 3710239
N-(4-chloro-2,5-dimethoxyphenyl)-4-(4-cyanophenyl)piperazine-1-carbothioamide
CID 3419833
N-(2,4-dimethoxyphenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 1075987
6-[4-(7-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 49162584
4-cyano-N-(2,5-dimethoxyphenyl)-4-phenylpiperidine-1-carbothioamide
CID 3687414
6-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 94985371
2-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-N-(2,5-dimethoxyphenyl)propanamide
CID 60593128

Frequently Asked Questions

What is the IUPAC name of 4-(5-cyano-2-pyridinyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(5-cyano-2-pyridinyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide (CID 4996157) is 4-(5-cyano-2-pyridinyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(5-cyano-2-pyridinyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(5-cyano-2-pyridinyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide is COc1ccc(OC)c(NC(=S)N2CCN(c3ccc(C#N)cn3)CC2)c1.
What is the InChIKey of 4-(5-cyano-2-pyridinyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is MAKDKZAXQSPHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2S/c1-25-15-4-5-17(26-2)16(11-15)22-19(27)24-9-7-23(8-10-24)18-6-3-14(12-20)13-21-18/h3-6,11,13H,7-10H2,1-2H3,(H,22,27).
What are the key properties of 4-(5-cyano-2-pyridinyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide?
4-(5-cyano-2-pyridinyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 383.48 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyano-2-pyridinyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 4996157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).