(1-pyridin-2-ylethylideneamino)carbamodithioic acid

C8H9N3S2 — CID 71331582

IUPAC(1-pyridin-2-ylethylideneamino)carbamodithioic acid
SMILESCC(=NNC(=S)S)c1ccccn1
InChIInChI=1S/C8H9N3S2/c1-6(10-11-8(12)13)7-4-2-3-5-9-7/h2-5H,1H3,(H2,11,12,13)
InChIKeyWJITYCHQVNBUGJ-UHFFFAOYSA-N
MW211.32 g/mol
LogP1.61
Rot. Bonds2

About (1-pyridin-2-ylethylideneamino)carbamodithioic acid

(1-pyridin-2-ylethylideneamino)carbamodithioic acid (PubChem CID 71331582) has the molecular formula C8H9N3S2 and a molecular weight of 211.32 g/mol. Its IUPAC name is (1-pyridin-2-ylethylideneamino)carbamodithioic acid.

Molecular Properties

Compound Name(1-pyridin-2-ylethylideneamino)carbamodithioic acid
PubChem CID71331582
Molecular FormulaC8H9N3S2
Molecular Weight211.32 g/mol
Exact Mass211.02
IUPAC Name(1-pyridin-2-ylethylideneamino)carbamodithioic acid
SMILESCC(=NNC(=S)S)c1ccccn1
InChIInChI=1S/C8H9N3S2/c1-6(10-11-8(12)13)7-4-2-3-5-9-7/h2-5H,1H3,(H2,11,12,13)
InChIKeyWJITYCHQVNBUGJ-UHFFFAOYSA-N
XLogP1.61
TPSA37.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.32
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 3005983
aluminum (1-pyridin-2-ylethylideneamino)thiourea
CID 50910891
(1-pyridin-2-ylethylideneamino)thiourea;rhodium
CID 175077366
copper 1-ethyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 50910440
bromocopper(1+);1,1-dimethyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 50919901
N-(1-pyridin-2-ylethylideneamino)azetidine-1-carbothioamide
CID 3003931
N-[(Z)-1-pyridin-2-ylethylideneamino]azocane-1-carbothioamide
CID 6810515
dichlororhodium;methyl N-(1-pyridin-2-ylethylideneamino)carbamodithioate;hydroxide
CID 50911516
[2-(1-pyridin-2-ylethylidene)hydrazinyl]methanethiol
CID 173340240
N,N'-bis(1-pyridin-2-ylethylideneamino)pentanediamide
CID 4258546
1-butan-2-yl-3-[(Z)-1-pyridin-2-ylethylideneamino]thiourea
CID 5468466
gallium N-(1-pyridin-2-ylethylideneamino)azepane-1-carbothioamide
CID 50910578

Frequently Asked Questions

What is the IUPAC name of (1-pyridin-2-ylethylideneamino)carbamodithioic acid?
The IUPAC name of (1-pyridin-2-ylethylideneamino)carbamodithioic acid (CID 71331582) is (1-pyridin-2-ylethylideneamino)carbamodithioic acid.
What is the SMILES notation for (1-pyridin-2-ylethylideneamino)carbamodithioic acid?
The canonical SMILES for (1-pyridin-2-ylethylideneamino)carbamodithioic acid is CC(=NNC(=S)S)c1ccccn1.
What is the InChIKey of (1-pyridin-2-ylethylideneamino)carbamodithioic acid?
The InChIKey is WJITYCHQVNBUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3S2/c1-6(10-11-8(12)13)7-4-2-3-5-9-7/h2-5H,1H3,(H2,11,12,13).
What are the key properties of (1-pyridin-2-ylethylideneamino)carbamodithioic acid?
(1-pyridin-2-ylethylideneamino)carbamodithioic acid has a molecular weight of 211.32 g/mol, XLogP of 1.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-pyridin-2-ylethylideneamino)carbamodithioic acid is sourced from PubChem (CID 71331582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).