S-(3-cyanopropyl) carbamothioate

C5H8N2OS — CID 18628704

IUPACS-(3-cyanopropyl) carbamothioate
SMILESN#CCCCSC(N)=O
InChIInChI=1S/C5H8N2OS/c6-3-1-2-4-9-5(7)8/h1-2,4H2,(H2,7,8)
InChIKeyRCMQXDQWLAWMOL-UHFFFAOYSA-N
MW144.20 g/mol
LogP1.10
Rot. Bonds3

About S-(3-cyanopropyl) carbamothioate

S-(3-cyanopropyl) carbamothioate (PubChem CID 18628704) has the molecular formula C5H8N2OS and a molecular weight of 144.20 g/mol. Its IUPAC name is S-(3-cyanopropyl) carbamothioate.

Molecular Properties

Compound NameS-(3-cyanopropyl) carbamothioate
PubChem CID18628704
Molecular FormulaC5H8N2OS
Molecular Weight144.20 g/mol
Exact Mass144.04
IUPAC NameS-(3-cyanopropyl) carbamothioate
SMILESN#CCCCSC(N)=O
InChIInChI=1S/C5H8N2OS/c6-3-1-2-4-9-5(7)8/h1-2,4H2,(H2,7,8)
InChIKeyRCMQXDQWLAWMOL-UHFFFAOYSA-N
XLogP1.10
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.20
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(3-cyanopropyl) carbamothioate?
The IUPAC name of S-(3-cyanopropyl) carbamothioate (CID 18628704) is S-(3-cyanopropyl) carbamothioate.
What is the SMILES notation for S-(3-cyanopropyl) carbamothioate?
The canonical SMILES for S-(3-cyanopropyl) carbamothioate is N#CCCCSC(N)=O.
What is the InChIKey of S-(3-cyanopropyl) carbamothioate?
The InChIKey is RCMQXDQWLAWMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2OS/c6-3-1-2-4-9-5(7)8/h1-2,4H2,(H2,7,8).
What are the key properties of S-(3-cyanopropyl) carbamothioate?
S-(3-cyanopropyl) carbamothioate has a molecular weight of 144.20 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-cyanopropyl) carbamothioate is sourced from PubChem (CID 18628704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).