N-(4,6-dimethyl-2-pyridinyl)-4-(4-phenylphenyl)piperazine-1-carbothioamide

C24H26N4S — CID 53257157

IUPACN-(4,6-dimethyl-2-pyridinyl)-4-(4-phenylphenyl)piperazine-1-carbothioamide
SMILESCc1cc(C)nc(NC(=S)N2CCN(c3ccc(-c4ccccc4)cc3)CC2)c1
InChIInChI=1S/C24H26N4S/c1-18-16-19(2)25-23(17-18)26-24(29)28-14-12-27(13-15-28)22-10-8-21(9-11-22)20-6-4-3-5-7-20/h3-11,16-17H,12-15H2,1-2H3,(H,25,26,29)
InChIKeyMHIQMFCPWCHYLQ-UHFFFAOYSA-N
MW402.57 g/mol
LogP4.88
Rot. Bonds3

About N-(4,6-dimethyl-2-pyridinyl)-4-(4-phenylphenyl)piperazine-1-carbothioamide

N-(4,6-dimethyl-2-pyridinyl)-4-(4-phenylphenyl)piperazine-1-carbothioamide (PubChem CID 53257157) has the molecular formula C24H26N4S and a molecular weight of 402.57 g/mol. Its IUPAC name is N-(4,6-dimethyl-2-pyridinyl)-4-(4-phenylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-2-pyridinyl)-4-(4-phenylphenyl)piperazine-1-carbothioamide
PubChem CID53257157
Molecular FormulaC24H26N4S
Molecular Weight402.57 g/mol
Exact Mass402.19
IUPAC NameN-(4,6-dimethyl-2-pyridinyl)-4-(4-phenylphenyl)piperazine-1-carbothioamide
SMILESCc1cc(C)nc(NC(=S)N2CCN(c3ccc(-c4ccccc4)cc3)CC2)c1
InChIInChI=1S/C24H26N4S/c1-18-16-19(2)25-23(17-18)26-24(29)28-14-12-27(13-15-28)22-10-8-21(9-11-22)20-6-4-3-5-7-20/h3-11,16-17H,12-15H2,1-2H3,(H,25,26,29)
InChIKeyMHIQMFCPWCHYLQ-UHFFFAOYSA-N
XLogP4.88
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.57
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 125564
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CID 598754
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CID 49853203
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CID 118796328
CID 118796328
CID 721060
CID 721060
CID 4566836
CID 4566836
CID 16193104
CID 16193104
CID 91808024
CID 91808024
CID 91808025
CID 91808025
CID 158447566
CID 158447566
CID 975714
CID 975714
CID 16193036
CID 16193036

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-2-pyridinyl)-4-(4-phenylphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(4,6-dimethyl-2-pyridinyl)-4-(4-phenylphenyl)piperazine-1-carbothioamide (CID 53257157) is N-(4,6-dimethyl-2-pyridinyl)-4-(4-phenylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(4,6-dimethyl-2-pyridinyl)-4-(4-phenylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(4,6-dimethyl-2-pyridinyl)-4-(4-phenylphenyl)piperazine-1-carbothioamide is Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(-c4ccccc4)cc3)CC2)c1.
What is the InChIKey of N-(4,6-dimethyl-2-pyridinyl)-4-(4-phenylphenyl)piperazine-1-carbothioamide?
The InChIKey is MHIQMFCPWCHYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4S/c1-18-16-19(2)25-23(17-18)26-24(29)28-14-12-27(13-15-28)22-10-8-21(9-11-22)20-6-4-3-5-7-20/h3-11,16-17H,12-15H2,1-2H3,(H,25,26,29).
What are the key properties of N-(4,6-dimethyl-2-pyridinyl)-4-(4-phenylphenyl)piperazine-1-carbothioamide?
N-(4,6-dimethyl-2-pyridinyl)-4-(4-phenylphenyl)piperazine-1-carbothioamide has a molecular weight of 402.57 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-2-pyridinyl)-4-(4-phenylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 53257157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).