N-phenyl-2-sulfanylidene-1,3-diazinane-1-carbothioamide

C11H13N3S2 — CID 11514340

IUPACN-phenyl-2-sulfanylidene-1,3-diazinane-1-carbothioamide
SMILESS=C1NCCCN1C(=S)Nc1ccccc1
InChIInChI=1S/C11H13N3S2/c15-10-12-7-4-8-14(10)11(16)13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,12,15)(H,13,16)
InChIKeyODZVFTUZIRVENG-UHFFFAOYSA-N
MW251.38 g/mol
LogP1.96
Rot. Bonds1

About N-phenyl-2-sulfanylidene-1,3-diazinane-1-carbothioamide

N-phenyl-2-sulfanylidene-1,3-diazinane-1-carbothioamide (PubChem CID 11514340) has the molecular formula C11H13N3S2 and a molecular weight of 251.38 g/mol. Its IUPAC name is N-phenyl-2-sulfanylidene-1,3-diazinane-1-carbothioamide.

Molecular Properties

Compound NameN-phenyl-2-sulfanylidene-1,3-diazinane-1-carbothioamide
PubChem CID11514340
Molecular FormulaC11H13N3S2
Molecular Weight251.38 g/mol
Exact Mass251.06
IUPAC NameN-phenyl-2-sulfanylidene-1,3-diazinane-1-carbothioamide
SMILESS=C1NCCCN1C(=S)Nc1ccccc1
InChIInChI=1S/C11H13N3S2/c15-10-12-7-4-8-14(10)11(16)13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,12,15)(H,13,16)
InChIKeyODZVFTUZIRVENG-UHFFFAOYSA-N
XLogP1.96
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.38
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-2-sulfanylidene-1,3-diazinane-1-carbothioamide?
The IUPAC name of N-phenyl-2-sulfanylidene-1,3-diazinane-1-carbothioamide (CID 11514340) is N-phenyl-2-sulfanylidene-1,3-diazinane-1-carbothioamide.
What is the SMILES notation for N-phenyl-2-sulfanylidene-1,3-diazinane-1-carbothioamide?
The canonical SMILES for N-phenyl-2-sulfanylidene-1,3-diazinane-1-carbothioamide is S=C1NCCCN1C(=S)Nc1ccccc1.
What is the InChIKey of N-phenyl-2-sulfanylidene-1,3-diazinane-1-carbothioamide?
The InChIKey is ODZVFTUZIRVENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S2/c15-10-12-7-4-8-14(10)11(16)13-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,12,15)(H,13,16).
What are the key properties of N-phenyl-2-sulfanylidene-1,3-diazinane-1-carbothioamide?
N-phenyl-2-sulfanylidene-1,3-diazinane-1-carbothioamide has a molecular weight of 251.38 g/mol, XLogP of 1.96, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-2-sulfanylidene-1,3-diazinane-1-carbothioamide is sourced from PubChem (CID 11514340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).