N-(2-adamantylideneamino)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide

C24H28N4OS — CID 3691022

IUPACN-(2-adamantylideneamino)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide
SMILESCc1cc(C)nc(SCc2ccc(C(=O)NN=C3C4CC5CC(C4)CC3C5)cc2)n1
InChIInChI=1S/C24H28N4OS/c1-14-7-15(2)26-24(25-14)30-13-16-3-5-19(6-4-16)23(29)28-27-22-20-9-17-8-18(11-20)12-21(22)10-17/h3-7,17-18,20-21H,8-13H2,1-2H3,(H,28,29)/b27-22-
InChIKeyLOIRXEXKGVABPO-QYQHSDTDSA-N
MW420.58 g/mol
LogP4.93
Rot. Bonds5

About N-(2-adamantylideneamino)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide

N-(2-adamantylideneamino)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide (PubChem CID 3691022) has the molecular formula C24H28N4OS and a molecular weight of 420.58 g/mol. Its IUPAC name is N-(2-adamantylideneamino)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-(2-adamantylideneamino)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide
PubChem CID3691022
Molecular FormulaC24H28N4OS
Molecular Weight420.58 g/mol
Exact Mass420.20
IUPAC NameN-(2-adamantylideneamino)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide
SMILESCc1cc(C)nc(SCc2ccc(C(=O)NN=C3C4CC5CC(C4)CC3C5)cc2)n1
InChIInChI=1S/C24H28N4OS/c1-14-7-15(2)26-24(25-14)30-13-16-3-5-19(6-4-16)23(29)28-27-22-20-9-17-8-18(11-20)12-21(22)10-17/h3-7,17-18,20-21H,8-13H2,1-2H3,(H,28,29)/b27-22-
InChIKeyLOIRXEXKGVABPO-QYQHSDTDSA-N
XLogP4.93
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-adamantylideneamino)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-(2-adamantylideneamino)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide (CID 3691022) is N-(2-adamantylideneamino)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-(2-adamantylideneamino)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-(2-adamantylideneamino)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide is Cc1cc(C)nc(SCc2ccc(C(=O)NN=C3C4CC5CC(C4)CC3C5)cc2)n1.
What is the InChIKey of N-(2-adamantylideneamino)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide?
The InChIKey is LOIRXEXKGVABPO-QYQHSDTDSA-N. The full InChI is InChI=1S/C24H28N4OS/c1-14-7-15(2)26-24(25-14)30-13-16-3-5-19(6-4-16)23(29)28-27-22-20-9-17-8-18(11-20)12-21(22)10-17/h3-7,17-18,20-21H,8-13H2,1-2H3,(H,28,29)/b27-22-.
What are the key properties of N-(2-adamantylideneamino)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide?
N-(2-adamantylideneamino)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide has a molecular weight of 420.58 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantylideneamino)-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 3691022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).