quinolin-6-ylmethyl N-(diaminomethylidene)carbamimidothioate

C12H13N5S — CID 83083220

IUPACquinolin-6-ylmethyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCc1ccc2ncccc2c1
InChIInChI=1S/C12H13N5S/c13-11(14)17-12(15)18-7-8-3-4-10-9(6-8)2-1-5-16-10/h1-6H,7H2,(H5,13,14,15,17)
InChIKeyPBXFAVDOKQCZDP-UHFFFAOYSA-N
MW259.34 g/mol
LogP1.68
Rot. Bonds2

About quinolin-6-ylmethyl N-(diaminomethylidene)carbamimidothioate

quinolin-6-ylmethyl N-(diaminomethylidene)carbamimidothioate (PubChem CID 83083220) has the molecular formula C12H13N5S and a molecular weight of 259.34 g/mol. Its IUPAC name is quinolin-6-ylmethyl N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Namequinolin-6-ylmethyl N-(diaminomethylidene)carbamimidothioate
PubChem CID83083220
Molecular FormulaC12H13N5S
Molecular Weight259.34 g/mol
Exact Mass259.09
IUPAC Namequinolin-6-ylmethyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCc1ccc2ncccc2c1
InChIInChI=1S/C12H13N5S/c13-11(14)17-12(15)18-7-8-3-4-10-9(6-8)2-1-5-16-10/h1-6H,7H2,(H5,13,14,15,17)
InChIKeyPBXFAVDOKQCZDP-UHFFFAOYSA-N
XLogP1.68
TPSA101.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.34
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze quinolin-6-ylmethyl N-(diaminomethylidene)carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[(4-iodophenyl)methoxy]-4-methoxyphenyl]methyl N-(diaminomethylidene)carbamimidothioate
CID 73213198
6-(2-methoxyethylsulfanylmethyl)quinoline
CID 136532204
2-methyl-1-(quinolin-6-ylmethylsulfanyl)propan-2-amine
CID 66222730
(Z)-N-(1-amino-2-quinolin-6-ylethylidene)-4-(3,5-difluorophenyl)-4-iminobut-2-enimidamide
CID 143662439
[5-(quinolin-6-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 102630181
2-(quinolin-6-ylmethoxy)benzenecarbothioamide
CID 28776448
(2-methoxyphenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83082788
3,5-difluoro-4-(quinolin-6-ylmethylsulfanyl)aniline
CID 61359856
2-methyl-3-(quinolin-6-ylmethylsulfanyl)propan-1-ol
CID 66105584
1-S-[N'-(2-quinolin-6-ylacetyl)carbamimidoyl] 6-S-[N-(2-quinolin-6-ylacetyl)carbamimidoyl] hexanediimidothioate
CID 142295019
6-[(6-chloropyridazin-4-yl)oxymethyl]quinoline
CID 171090319
4-(quinolin-6-ylmethylsulfanyl)pyridin-3-amine
CID 43300080

Frequently Asked Questions

What is the IUPAC name of quinolin-6-ylmethyl N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of quinolin-6-ylmethyl N-(diaminomethylidene)carbamimidothioate (CID 83083220) is quinolin-6-ylmethyl N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for quinolin-6-ylmethyl N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for quinolin-6-ylmethyl N-(diaminomethylidene)carbamimidothioate is [H]/N=C(\N=C(N)N)SCc1ccc2ncccc2c1.
What is the InChIKey of quinolin-6-ylmethyl N-(diaminomethylidene)carbamimidothioate?
The InChIKey is PBXFAVDOKQCZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5S/c13-11(14)17-12(15)18-7-8-3-4-10-9(6-8)2-1-5-16-10/h1-6H,7H2,(H5,13,14,15,17).
What are the key properties of quinolin-6-ylmethyl N-(diaminomethylidene)carbamimidothioate?
quinolin-6-ylmethyl N-(diaminomethylidene)carbamimidothioate has a molecular weight of 259.34 g/mol, XLogP of 1.68, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-6-ylmethyl N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83083220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).