N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-3-oxo-1,4-diazepane-1-carbothioamide

C15H20N6OS — CID 126555640

IUPACN-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-3-oxo-1,4-diazepane-1-carbothioamide
SMILESCN1CC/C(=N/NC(=S)N2CCCNC(=O)C2)c2ncccc21
InChIInChI=1S/C15H20N6OS/c1-20-9-5-11(14-12(20)4-2-6-17-14)18-19-15(23)21-8-3-7-16-13(22)10-21/h2,4,6H,3,5,7-10H2,1H3,(H,16,22)(H,19,23)/b18-11-
InChIKeySKNXLPANTJNADJ-WQRHYEAKSA-N
MW332.43 g/mol
LogP0.32
Rot. Bonds1

About N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-3-oxo-1,4-diazepane-1-carbothioamide

N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-3-oxo-1,4-diazepane-1-carbothioamide (PubChem CID 126555640) has the molecular formula C15H20N6OS and a molecular weight of 332.43 g/mol. Its IUPAC name is N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-3-oxo-1,4-diazepane-1-carbothioamide.

Molecular Properties

Compound NameN-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-3-oxo-1,4-diazepane-1-carbothioamide
PubChem CID126555640
Molecular FormulaC15H20N6OS
Molecular Weight332.43 g/mol
Exact Mass332.14
IUPAC NameN-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-3-oxo-1,4-diazepane-1-carbothioamide
SMILESCN1CC/C(=N/NC(=S)N2CCCNC(=O)C2)c2ncccc21
InChIInChI=1S/C15H20N6OS/c1-20-9-5-11(14-12(20)4-2-6-17-14)18-19-15(23)21-8-3-7-16-13(22)10-21/h2,4,6H,3,5,7-10H2,1H3,(H,16,22)(H,19,23)/b18-11-
InChIKeySKNXLPANTJNADJ-WQRHYEAKSA-N
XLogP0.32
TPSA72.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 50.32
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-3-oxo-1,4-diazepane-1-carbothioamide?
The IUPAC name of N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-3-oxo-1,4-diazepane-1-carbothioamide (CID 126555640) is N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-3-oxo-1,4-diazepane-1-carbothioamide.
What is the SMILES notation for N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-3-oxo-1,4-diazepane-1-carbothioamide?
The canonical SMILES for N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-3-oxo-1,4-diazepane-1-carbothioamide is CN1CC/C(=N/NC(=S)N2CCCNC(=O)C2)c2ncccc21.
What is the InChIKey of N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-3-oxo-1,4-diazepane-1-carbothioamide?
The InChIKey is SKNXLPANTJNADJ-WQRHYEAKSA-N. The full InChI is InChI=1S/C15H20N6OS/c1-20-9-5-11(14-12(20)4-2-6-17-14)18-19-15(23)21-8-3-7-16-13(22)10-21/h2,4,6H,3,5,7-10H2,1H3,(H,16,22)(H,19,23)/b18-11-.
What are the key properties of N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-3-oxo-1,4-diazepane-1-carbothioamide?
N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-3-oxo-1,4-diazepane-1-carbothioamide has a molecular weight of 332.43 g/mol, XLogP of 0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(1-methyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-3-oxo-1,4-diazepane-1-carbothioamide is sourced from PubChem (CID 126555640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).