3-carbamothioylsulfanylpropyl carbamodithioate

C5H10N2S4 — CID 146036067

IUPAC3-carbamothioylsulfanylpropyl carbamodithioate
SMILESNC(=S)SCCCSC(N)=S
InChIInChI=1S/C5H10N2S4/c6-4(8)10-2-1-3-11-5(7)9/h1-3H2,(H2,6,8)(H2,7,9)
InChIKeyDEQWTQIDELYMJK-UHFFFAOYSA-N
MW226.42 g/mol
LogP1.33
Rot. Bonds4

About 3-carbamothioylsulfanylpropyl carbamodithioate

3-carbamothioylsulfanylpropyl carbamodithioate (PubChem CID 146036067) has the molecular formula C5H10N2S4 and a molecular weight of 226.42 g/mol. Its IUPAC name is 3-carbamothioylsulfanylpropyl carbamodithioate.

Molecular Properties

Compound Name3-carbamothioylsulfanylpropyl carbamodithioate
PubChem CID146036067
Molecular FormulaC5H10N2S4
Molecular Weight226.42 g/mol
Exact Mass225.97
IUPAC Name3-carbamothioylsulfanylpropyl carbamodithioate
SMILESNC(=S)SCCCSC(N)=S
InChIInChI=1S/C5H10N2S4/c6-4(8)10-2-1-3-11-5(7)9/h1-3H2,(H2,6,8)(H2,7,9)
InChIKeyDEQWTQIDELYMJK-UHFFFAOYSA-N
XLogP1.33
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.42
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-carbamothioylsulfanylpropyl carbamodithioate?
The IUPAC name of 3-carbamothioylsulfanylpropyl carbamodithioate (CID 146036067) is 3-carbamothioylsulfanylpropyl carbamodithioate.
What is the SMILES notation for 3-carbamothioylsulfanylpropyl carbamodithioate?
The canonical SMILES for 3-carbamothioylsulfanylpropyl carbamodithioate is NC(=S)SCCCSC(N)=S.
What is the InChIKey of 3-carbamothioylsulfanylpropyl carbamodithioate?
The InChIKey is DEQWTQIDELYMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2S4/c6-4(8)10-2-1-3-11-5(7)9/h1-3H2,(H2,6,8)(H2,7,9).
What are the key properties of 3-carbamothioylsulfanylpropyl carbamodithioate?
3-carbamothioylsulfanylpropyl carbamodithioate has a molecular weight of 226.42 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamothioylsulfanylpropyl carbamodithioate is sourced from PubChem (CID 146036067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).