N'-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]adamantane-1-carbohydrazide

C19H26N4O2S — CID 5092359

IUPACN'-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]adamantane-1-carbohydrazide
SMILESCc1cc(C)nc(SCC(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C19H26N4O2S/c1-11-3-12(2)21-18(20-11)26-10-16(24)22-23-17(25)19-7-13-4-14(8-19)6-15(5-13)9-19/h3,13-15H,4-10H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyIVVBGIDXRJUCCR-UHFFFAOYSA-N
MW374.51 g/mol
LogP2.55
Rot. Bonds4

About N'-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]adamantane-1-carbohydrazide

N'-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]adamantane-1-carbohydrazide (PubChem CID 5092359) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is N'-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]adamantane-1-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]adamantane-1-carbohydrazide
PubChem CID5092359
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC NameN'-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]adamantane-1-carbohydrazide
SMILESCc1cc(C)nc(SCC(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C19H26N4O2S/c1-11-3-12(2)21-18(20-11)26-10-16(24)22-23-17(25)19-7-13-4-14(8-19)6-15(5-13)9-19/h3,13-15H,4-10H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyIVVBGIDXRJUCCR-UHFFFAOYSA-N
XLogP2.55
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]adamantane-1-carbohydrazide?
The IUPAC name of N'-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]adamantane-1-carbohydrazide (CID 5092359) is N'-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]adamantane-1-carbohydrazide.
What is the SMILES notation for N'-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]adamantane-1-carbohydrazide?
The canonical SMILES for N'-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]adamantane-1-carbohydrazide is Cc1cc(C)nc(SCC(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of N'-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]adamantane-1-carbohydrazide?
The InChIKey is IVVBGIDXRJUCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-11-3-12(2)21-18(20-11)26-10-16(24)22-23-17(25)19-7-13-4-14(8-19)6-15(5-13)9-19/h3,13-15H,4-10H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of N'-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]adamantane-1-carbohydrazide?
N'-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]adamantane-1-carbohydrazide has a molecular weight of 374.51 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]adamantane-1-carbohydrazide is sourced from PubChem (CID 5092359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).