methyl N-(pyridine-4-carbonylamino)carbamodithioate

C8H9N3OS2 — CID 3000602

IUPACmethyl N-(pyridine-4-carbonylamino)carbamodithioate
SMILESCSC(=S)NNC(=O)c1ccncc1
InChIInChI=1S/C8H9N3OS2/c1-14-8(13)11-10-7(12)6-2-4-9-5-3-6/h2-5H,1H3,(H,10,12)(H,11,13)
InChIKeyFZFDBKODIDXCQF-UHFFFAOYSA-N
MW227.31 g/mol
LogP0.96
Rot. Bonds1

About methyl N-(pyridine-4-carbonylamino)carbamodithioate

methyl N-(pyridine-4-carbonylamino)carbamodithioate (PubChem CID 3000602) has the molecular formula C8H9N3OS2 and a molecular weight of 227.31 g/mol. Its IUPAC name is methyl N-(pyridine-4-carbonylamino)carbamodithioate.

Molecular Properties

Compound Namemethyl N-(pyridine-4-carbonylamino)carbamodithioate
PubChem CID3000602
Molecular FormulaC8H9N3OS2
Molecular Weight227.31 g/mol
Exact Mass227.02
IUPAC Namemethyl N-(pyridine-4-carbonylamino)carbamodithioate
SMILESCSC(=S)NNC(=O)c1ccncc1
InChIInChI=1S/C8H9N3OS2/c1-14-8(13)11-10-7(12)6-2-4-9-5-3-6/h2-5H,1H3,(H,10,12)(H,11,13)
InChIKeyFZFDBKODIDXCQF-UHFFFAOYSA-N
XLogP0.96
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-methylbenzoyl)pyridine-4-carbohydrazide
CID 788109
N'-(4-chlorobenzoyl)pyridine-4-carbohydrazide
CID 960057
4-[(pyridine-4-carbonylamino)carbamothioylamino]benzoic acid
CID 5138414
1-(4-bromophenyl)-3-(pyridine-4-carbonylamino)thiourea
CID 5043527
1-[2,6-di(propan-2-yl)phenyl]-3-(pyridine-4-carbonylamino)thiourea
CID 134113820
1-diethoxyphosphoryl-3-(pyridine-4-carbonylamino)thiourea
CID 5021610
N'-[(2R)-2-aminopropanoyl]pyridine-4-carbohydrazide
CID 24838770
methanol;N-pyridin-4-ylpyridine-4-carboxamide
CID 158472241
N'-(2,2,2-trifluoroacetyl)pyridine-4-carbohydrazide
CID 571551
N'-(azepane-1-carbothioyl)pyridine-4-carbohydrazide
CID 1280738
N'-tetradecanoylpyridine-4-carbohydrazide
CID 54792198
2,2,2-trichloro-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide
CID 3291335

Frequently Asked Questions

What is the IUPAC name of methyl N-(pyridine-4-carbonylamino)carbamodithioate?
The IUPAC name of methyl N-(pyridine-4-carbonylamino)carbamodithioate (CID 3000602) is methyl N-(pyridine-4-carbonylamino)carbamodithioate.
What is the SMILES notation for methyl N-(pyridine-4-carbonylamino)carbamodithioate?
The canonical SMILES for methyl N-(pyridine-4-carbonylamino)carbamodithioate is CSC(=S)NNC(=O)c1ccncc1.
What is the InChIKey of methyl N-(pyridine-4-carbonylamino)carbamodithioate?
The InChIKey is FZFDBKODIDXCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3OS2/c1-14-8(13)11-10-7(12)6-2-4-9-5-3-6/h2-5H,1H3,(H,10,12)(H,11,13).
What are the key properties of methyl N-(pyridine-4-carbonylamino)carbamodithioate?
methyl N-(pyridine-4-carbonylamino)carbamodithioate has a molecular weight of 227.31 g/mol, XLogP of 0.96, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(pyridine-4-carbonylamino)carbamodithioate is sourced from PubChem (CID 3000602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).