N-(cycloheptylideneamino)-2-pyrimidin-2-ylsulfanylacetamide

C13H18N4OS — CID 694126

IUPACN-(cycloheptylideneamino)-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)NN=C1CCCCCC1
InChIInChI=1S/C13H18N4OS/c18-12(10-19-13-14-8-5-9-15-13)17-16-11-6-3-1-2-4-7-11/h5,8-9H,1-4,6-7,10H2,(H,17,18)
InChIKeyDNGJIUKPOJVBNX-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.40
Rot. Bonds4

About N-(cycloheptylideneamino)-2-pyrimidin-2-ylsulfanylacetamide

N-(cycloheptylideneamino)-2-pyrimidin-2-ylsulfanylacetamide (PubChem CID 694126) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is N-(cycloheptylideneamino)-2-pyrimidin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(cycloheptylideneamino)-2-pyrimidin-2-ylsulfanylacetamide
PubChem CID694126
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC NameN-(cycloheptylideneamino)-2-pyrimidin-2-ylsulfanylacetamide
SMILESO=C(CSc1ncccn1)NN=C1CCCCCC1
InChIInChI=1S/C13H18N4OS/c18-12(10-19-13-14-8-5-9-15-13)17-16-11-6-3-1-2-4-7-11/h5,8-9H,1-4,6-7,10H2,(H,17,18)
InChIKeyDNGJIUKPOJVBNX-UHFFFAOYSA-N
XLogP2.40
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.40
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-(cycloheptylideneamino)-2-pyrimidin-2-ylsulfanylacetamide?
The IUPAC name of N-(cycloheptylideneamino)-2-pyrimidin-2-ylsulfanylacetamide (CID 694126) is N-(cycloheptylideneamino)-2-pyrimidin-2-ylsulfanylacetamide.
What is the SMILES notation for N-(cycloheptylideneamino)-2-pyrimidin-2-ylsulfanylacetamide?
The canonical SMILES for N-(cycloheptylideneamino)-2-pyrimidin-2-ylsulfanylacetamide is O=C(CSc1ncccn1)NN=C1CCCCCC1.
What is the InChIKey of N-(cycloheptylideneamino)-2-pyrimidin-2-ylsulfanylacetamide?
The InChIKey is DNGJIUKPOJVBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c18-12(10-19-13-14-8-5-9-15-13)17-16-11-6-3-1-2-4-7-11/h5,8-9H,1-4,6-7,10H2,(H,17,18).
What are the key properties of N-(cycloheptylideneamino)-2-pyrimidin-2-ylsulfanylacetamide?
N-(cycloheptylideneamino)-2-pyrimidin-2-ylsulfanylacetamide has a molecular weight of 278.38 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cycloheptylideneamino)-2-pyrimidin-2-ylsulfanylacetamide is sourced from PubChem (CID 694126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).