[(2R,3R)-3-aminobutan-2-yl]carbamodithioic acid

C5H12N2S2 — CID 130787867

IUPAC[(2R,3R)-3-aminobutan-2-yl]carbamodithioic acid
SMILESC[C@@H](N)[C@@H](C)NC(=S)S
InChIInChI=1S/C5H12N2S2/c1-3(6)4(2)7-5(8)9/h3-4H,6H2,1-2H3,(H2,7,8,9)/t3-,4-/m1/s1
InChIKeyNBEYQCBCDXOERR-QWWZWVQMSA-N
MW164.30 g/mol
LogP0.53
Rot. Bonds2

About [(2R,3R)-3-aminobutan-2-yl]carbamodithioic acid

[(2R,3R)-3-aminobutan-2-yl]carbamodithioic acid (PubChem CID 130787867) has the molecular formula C5H12N2S2 and a molecular weight of 164.30 g/mol. Its IUPAC name is [(2R,3R)-3-aminobutan-2-yl]carbamodithioic acid.

Molecular Properties

Compound Name[(2R,3R)-3-aminobutan-2-yl]carbamodithioic acid
PubChem CID130787867
Molecular FormulaC5H12N2S2
Molecular Weight164.30 g/mol
Exact Mass164.04
IUPAC Name[(2R,3R)-3-aminobutan-2-yl]carbamodithioic acid
SMILESC[C@@H](N)[C@@H](C)NC(=S)S
InChIInChI=1S/C5H12N2S2/c1-3(6)4(2)7-5(8)9/h3-4H,6H2,1-2H3,(H2,7,8,9)/t3-,4-/m1/s1
InChIKeyNBEYQCBCDXOERR-QWWZWVQMSA-N
XLogP0.53
TPSA38.05 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.30
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

propan-2-amine;propan-2-ylcarbamodithioic acid
CID 5355267
N-(3-aminobutan-2-yl)ethanethioamide
CID 88670413
N-[(2S)-3-aminobutan-2-yl]acetamide
CID 58714923
(1-methoxy-1-oxopropan-2-yl)carbamodithioic acid
CID 102077472
N-(3-aminobutan-2-yl)cyclopentanecarboxamide
CID 130908658
carbamodithioic acid;propan-2-ol
CID 71434937
3-N-(3-aminobutan-2-yl)butane-2,3-diamine
CID 87221805
1-piperidin-1-ylethylcarbamodithioic acid
CID 154137599
1-[1-(dithiocarboxyamino)cyclopropyl]ethylcarbamodithioic acid
CID 88713722
(2R)-3-N-methylbutane-2,3-diamine
CID 138713984
(3S)-3-N-methylbutane-2,3-diamine
CID 83349931
1-phenylethylcarbamodithioic acid
CID 3032776

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-aminobutan-2-yl]carbamodithioic acid?
The IUPAC name of [(2R,3R)-3-aminobutan-2-yl]carbamodithioic acid (CID 130787867) is [(2R,3R)-3-aminobutan-2-yl]carbamodithioic acid.
What is the SMILES notation for [(2R,3R)-3-aminobutan-2-yl]carbamodithioic acid?
The canonical SMILES for [(2R,3R)-3-aminobutan-2-yl]carbamodithioic acid is C[C@@H](N)[C@@H](C)NC(=S)S.
What is the InChIKey of [(2R,3R)-3-aminobutan-2-yl]carbamodithioic acid?
The InChIKey is NBEYQCBCDXOERR-QWWZWVQMSA-N. The full InChI is InChI=1S/C5H12N2S2/c1-3(6)4(2)7-5(8)9/h3-4H,6H2,1-2H3,(H2,7,8,9)/t3-,4-/m1/s1.
What are the key properties of [(2R,3R)-3-aminobutan-2-yl]carbamodithioic acid?
[(2R,3R)-3-aminobutan-2-yl]carbamodithioic acid has a molecular weight of 164.30 g/mol, XLogP of 0.53, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-aminobutan-2-yl]carbamodithioic acid is sourced from PubChem (CID 130787867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).