bis(ethylamino)carbamodithioic acid

C5H13N3S2 — CID 141385732

IUPACbis(ethylamino)carbamodithioic acid
SMILESCCNN(NCC)C(=S)S
InChIInChI=1S/C5H13N3S2/c1-3-6-8(5(9)10)7-4-2/h6-7H,3-4H2,1-2H3,(H,9,10)
InChIKeyKHBAKLKFAGGKNI-UHFFFAOYSA-N
MW179.31 g/mol
LogP0.55
Rot. Bonds4

About bis(ethylamino)carbamodithioic acid

bis(ethylamino)carbamodithioic acid (PubChem CID 141385732) has the molecular formula C5H13N3S2 and a molecular weight of 179.31 g/mol. Its IUPAC name is bis(ethylamino)carbamodithioic acid.

Molecular Properties

Compound Namebis(ethylamino)carbamodithioic acid
PubChem CID141385732
Molecular FormulaC5H13N3S2
Molecular Weight179.31 g/mol
Exact Mass179.06
IUPAC Namebis(ethylamino)carbamodithioic acid
SMILESCCNN(NCC)C(=S)S
InChIInChI=1S/C5H13N3S2/c1-3-6-8(5(9)10)7-4-2/h6-7H,3-4H2,1-2H3,(H,9,10)
InChIKeyKHBAKLKFAGGKNI-UHFFFAOYSA-N
XLogP0.55
TPSA27.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

sodium N,N-bis(ethylamino)carbamodithioate
CID 141385731
diethylcarbamodithioic acid;N-ethylethanamine
CID 15201
ethylcarbamodithioic acid;hydrate
CID 88596590
alumane;diethylcarbamodithioic acid
CID 174602064
diethylcarbamodithioic acid;lanthanum
CID 174709287
diethylcarbamodithioic acid;molybdenum
CID 159441063
CID 157101395
CID 157101395
sodium;diethylcarbamodithioic acid;hydride
CID 173014233
CID 87899973
CID 87899973
azane;diethylcarbamodithioic acid;hydrate
CID 174606289
ethylaminocarbamodithioic acid
CID 141050855
ethene;ethylcarbamodithioic acid
CID 173340647

Frequently Asked Questions

What is the IUPAC name of bis(ethylamino)carbamodithioic acid?
The IUPAC name of bis(ethylamino)carbamodithioic acid (CID 141385732) is bis(ethylamino)carbamodithioic acid.
What is the SMILES notation for bis(ethylamino)carbamodithioic acid?
The canonical SMILES for bis(ethylamino)carbamodithioic acid is CCNN(NCC)C(=S)S.
What is the InChIKey of bis(ethylamino)carbamodithioic acid?
The InChIKey is KHBAKLKFAGGKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3S2/c1-3-6-8(5(9)10)7-4-2/h6-7H,3-4H2,1-2H3,(H,9,10).
What are the key properties of bis(ethylamino)carbamodithioic acid?
bis(ethylamino)carbamodithioic acid has a molecular weight of 179.31 g/mol, XLogP of 0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethylamino)carbamodithioic acid is sourced from PubChem (CID 141385732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).