N,N-bis(2-hydroxyethyl)carbamodithioate

C5H10NO2S2- — CID 4524302

IUPACN,N-bis(2-hydroxyethyl)carbamodithioate
SMILESOCCN(CCO)C(=S)[S-]
InChIInChI=1S/C5H11NO2S2/c7-3-1-6(2-4-8)5(9)10/h7-8H,1-4H2,(H,9,10)/p-1
InChIKeyPCBLZWZCGNKODY-UHFFFAOYSA-M
MW180.27 g/mol
LogP-0.90
Rot. Bonds4

About N,N-bis(2-hydroxyethyl)carbamodithioate

N,N-bis(2-hydroxyethyl)carbamodithioate (PubChem CID 4524302) has the molecular formula C5H10NO2S2- and a molecular weight of 180.27 g/mol. Its IUPAC name is N,N-bis(2-hydroxyethyl)carbamodithioate.

Molecular Properties

Compound NameN,N-bis(2-hydroxyethyl)carbamodithioate
PubChem CID4524302
Molecular FormulaC5H10NO2S2-
Molecular Weight180.27 g/mol
Exact Mass180.02
IUPAC NameN,N-bis(2-hydroxyethyl)carbamodithioate
SMILESOCCN(CCO)C(=S)[S-]
InChIInChI=1S/C5H11NO2S2/c7-3-1-6(2-4-8)5(9)10/h7-8H,1-4H2,(H,9,10)/p-1
InChIKeyPCBLZWZCGNKODY-UHFFFAOYSA-M
XLogP-0.90
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-hydroxyethyl)carbamodithioate?
The IUPAC name of N,N-bis(2-hydroxyethyl)carbamodithioate (CID 4524302) is N,N-bis(2-hydroxyethyl)carbamodithioate.
What is the SMILES notation for N,N-bis(2-hydroxyethyl)carbamodithioate?
The canonical SMILES for N,N-bis(2-hydroxyethyl)carbamodithioate is OCCN(CCO)C(=S)[S-].
What is the InChIKey of N,N-bis(2-hydroxyethyl)carbamodithioate?
The InChIKey is PCBLZWZCGNKODY-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H11NO2S2/c7-3-1-6(2-4-8)5(9)10/h7-8H,1-4H2,(H,9,10)/p-1.
What are the key properties of N,N-bis(2-hydroxyethyl)carbamodithioate?
N,N-bis(2-hydroxyethyl)carbamodithioate has a molecular weight of 180.27 g/mol, XLogP of -0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-hydroxyethyl)carbamodithioate is sourced from PubChem (CID 4524302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).