S-prop-2-enyl N-benzyl-N-(3-chloroprop-2-enyl)carbamothioate

C14H16ClNOS — CID 54114361

IUPACS-prop-2-enyl N-benzyl-N-(3-chloroprop-2-enyl)carbamothioate
SMILESC=CCSC(=O)N(CC=CCl)Cc1ccccc1
InChIInChI=1S/C14H16ClNOS/c1-2-11-18-14(17)16(10-6-9-15)12-13-7-4-3-5-8-13/h2-9H,1,10-12H2
InChIKeyNJHTVUXCMJYJBD-UHFFFAOYSA-N
MW281.81 g/mol
LogP4.28
Rot. Bonds6

About S-prop-2-enyl N-benzyl-N-(3-chloroprop-2-enyl)carbamothioate

S-prop-2-enyl N-benzyl-N-(3-chloroprop-2-enyl)carbamothioate (PubChem CID 54114361) has the molecular formula C14H16ClNOS and a molecular weight of 281.81 g/mol. Its IUPAC name is S-prop-2-enyl N-benzyl-N-(3-chloroprop-2-enyl)carbamothioate.

Molecular Properties

Compound NameS-prop-2-enyl N-benzyl-N-(3-chloroprop-2-enyl)carbamothioate
PubChem CID54114361
Molecular FormulaC14H16ClNOS
Molecular Weight281.81 g/mol
Exact Mass281.06
IUPAC NameS-prop-2-enyl N-benzyl-N-(3-chloroprop-2-enyl)carbamothioate
SMILESC=CCSC(=O)N(CC=CCl)Cc1ccccc1
InChIInChI=1S/C14H16ClNOS/c1-2-11-18-14(17)16(10-6-9-15)12-13-7-4-3-5-8-13/h2-9H,1,10-12H2
InChIKeyNJHTVUXCMJYJBD-UHFFFAOYSA-N
XLogP4.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of S-prop-2-enyl N-benzyl-N-(3-chloroprop-2-enyl)carbamothioate?
The IUPAC name of S-prop-2-enyl N-benzyl-N-(3-chloroprop-2-enyl)carbamothioate (CID 54114361) is S-prop-2-enyl N-benzyl-N-(3-chloroprop-2-enyl)carbamothioate.
What is the SMILES notation for S-prop-2-enyl N-benzyl-N-(3-chloroprop-2-enyl)carbamothioate?
The canonical SMILES for S-prop-2-enyl N-benzyl-N-(3-chloroprop-2-enyl)carbamothioate is C=CCSC(=O)N(CC=CCl)Cc1ccccc1.
What is the InChIKey of S-prop-2-enyl N-benzyl-N-(3-chloroprop-2-enyl)carbamothioate?
The InChIKey is NJHTVUXCMJYJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNOS/c1-2-11-18-14(17)16(10-6-9-15)12-13-7-4-3-5-8-13/h2-9H,1,10-12H2.
What are the key properties of S-prop-2-enyl N-benzyl-N-(3-chloroprop-2-enyl)carbamothioate?
S-prop-2-enyl N-benzyl-N-(3-chloroprop-2-enyl)carbamothioate has a molecular weight of 281.81 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-prop-2-enyl N-benzyl-N-(3-chloroprop-2-enyl)carbamothioate is sourced from PubChem (CID 54114361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).