prop-2-enyl N-benzylcarbamodithioate

C11H13NS2 — CID 3032712

IUPACprop-2-enyl N-benzylcarbamodithioate
SMILESC=CCSC(=S)NCc1ccccc1
InChIInChI=1S/C11H13NS2/c1-2-8-14-11(13)12-9-10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H,12,13)
InChIKeyAQVASNPNJRGTAY-UHFFFAOYSA-N
MW223.37 g/mol
LogP2.98
Rot. Bonds4

About prop-2-enyl N-benzylcarbamodithioate

prop-2-enyl N-benzylcarbamodithioate (PubChem CID 3032712) has the molecular formula C11H13NS2 and a molecular weight of 223.37 g/mol. Its IUPAC name is prop-2-enyl N-benzylcarbamodithioate.

Molecular Properties

Compound Nameprop-2-enyl N-benzylcarbamodithioate
PubChem CID3032712
Molecular FormulaC11H13NS2
Molecular Weight223.37 g/mol
Exact Mass223.05
IUPAC Nameprop-2-enyl N-benzylcarbamodithioate
SMILESC=CCSC(=S)NCc1ccccc1
InChIInChI=1S/C11H13NS2/c1-2-8-14-11(13)12-9-10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H,12,13)
InChIKeyAQVASNPNJRGTAY-UHFFFAOYSA-N
XLogP2.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.37
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbam_A(1)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2(3H)-Thiazolethione, 4-phenyl-
CID 3000729
N-(Phenylmethyl)thiourea
CID 737375
Carbamic acid, benzyldithio-, monosodium salt
CID 23686905
4-(4-Methylphenyl)-1,3-thiazole-2-thiol
CID 820765
2-Phenylthiazolidine
CID 20706
Methyl N-(phenylmethyl)carbamodithioate
CID 3032509
N-Benzylbenzenecarbothioamide
CID 1550428
Carbamic acid, phenethyldithio-, methyl ester
CID 3032646
Ethanethiol, 2-benzylamino-
CID 136802
p-Xylidine-bis(dithiocarbamate) sodium salt (II)
CID 58708648
Thiourea, N-(phenylmethyl)-N'-2-propenyl-
CID 1581206
O-Methyl benzylcarbamothioate
CID 13861629

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-benzylcarbamodithioate?
The IUPAC name of prop-2-enyl N-benzylcarbamodithioate (CID 3032712) is prop-2-enyl N-benzylcarbamodithioate.
What is the SMILES notation for prop-2-enyl N-benzylcarbamodithioate?
The canonical SMILES for prop-2-enyl N-benzylcarbamodithioate is C=CCSC(=S)NCc1ccccc1.
What is the InChIKey of prop-2-enyl N-benzylcarbamodithioate?
The InChIKey is AQVASNPNJRGTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS2/c1-2-8-14-11(13)12-9-10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H,12,13).
What are the key properties of prop-2-enyl N-benzylcarbamodithioate?
prop-2-enyl N-benzylcarbamodithioate has a molecular weight of 223.37 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-benzylcarbamodithioate is sourced from PubChem (CID 3032712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).