(3-amino-2-hydroxypropyl)carbamodithioic acid

C4H10N2OS2 — CID 3041853

IUPAC(3-amino-2-hydroxypropyl)carbamodithioic acid
SMILESNCC(O)CNC(=S)S
InChIInChI=1S/C4H10N2OS2/c5-1-3(7)2-6-4(8)9/h3,7H,1-2,5H2,(H2,6,8,9)
InChIKeyAHEZFWHPXCMTJQ-UHFFFAOYSA-N
MW166.27 g/mol
LogP-0.89
Rot. Bonds3

About (3-amino-2-hydroxypropyl)carbamodithioic acid

(3-amino-2-hydroxypropyl)carbamodithioic acid (PubChem CID 3041853) has the molecular formula C4H10N2OS2 and a molecular weight of 166.27 g/mol. Its IUPAC name is (3-amino-2-hydroxypropyl)carbamodithioic acid.

Molecular Properties

Compound Name(3-amino-2-hydroxypropyl)carbamodithioic acid
PubChem CID3041853
Molecular FormulaC4H10N2OS2
Molecular Weight166.27 g/mol
Exact Mass166.02
IUPAC Name(3-amino-2-hydroxypropyl)carbamodithioic acid
SMILESNCC(O)CNC(=S)S
InChIInChI=1S/C4H10N2OS2/c5-1-3(7)2-6-4(8)9/h3,7H,1-2,5H2,(H2,6,8,9)
InChIKeyAHEZFWHPXCMTJQ-UHFFFAOYSA-N
XLogP-0.89
TPSA58.28 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 5-0.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-amino-2-hydroxypropyl)carbamodithioic acid?
The IUPAC name of (3-amino-2-hydroxypropyl)carbamodithioic acid (CID 3041853) is (3-amino-2-hydroxypropyl)carbamodithioic acid.
What is the SMILES notation for (3-amino-2-hydroxypropyl)carbamodithioic acid?
The canonical SMILES for (3-amino-2-hydroxypropyl)carbamodithioic acid is NCC(O)CNC(=S)S.
What is the InChIKey of (3-amino-2-hydroxypropyl)carbamodithioic acid?
The InChIKey is AHEZFWHPXCMTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2OS2/c5-1-3(7)2-6-4(8)9/h3,7H,1-2,5H2,(H2,6,8,9).
What are the key properties of (3-amino-2-hydroxypropyl)carbamodithioic acid?
(3-amino-2-hydroxypropyl)carbamodithioic acid has a molecular weight of 166.27 g/mol, XLogP of -0.89, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-hydroxypropyl)carbamodithioic acid is sourced from PubChem (CID 3041853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).