ethyl N-benzylcarbamodithioate

C10H13NS2 — CID 3032415

IUPACethyl N-benzylcarbamodithioate
SMILESCCSC(=S)NCc1ccccc1
InChIInChI=1S/C10H13NS2/c1-2-13-10(12)11-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12)
InChIKeyPCGBGOAQVPXBFI-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.81
Rot. Bonds3

About ethyl N-benzylcarbamodithioate

ethyl N-benzylcarbamodithioate (PubChem CID 3032415) has the molecular formula C10H13NS2 and a molecular weight of 211.35 g/mol. Its IUPAC name is ethyl N-benzylcarbamodithioate.

Molecular Properties

Compound Nameethyl N-benzylcarbamodithioate
PubChem CID3032415
Molecular FormulaC10H13NS2
Molecular Weight211.35 g/mol
Exact Mass211.05
IUPAC Nameethyl N-benzylcarbamodithioate
SMILESCCSC(=S)NCc1ccccc1
InChIInChI=1S/C10H13NS2/c1-2-13-10(12)11-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12)
InChIKeyPCGBGOAQVPXBFI-UHFFFAOYSA-N
XLogP2.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-Methylbenzylamine
CID 7669
2(3H)-Thiazolethione, 4-phenyl-
CID 3000729
Carbamic acid, benzyldithio-, monosodium salt
CID 23686905
N-(Phenylmethyl)thiourea
CID 737375
NoName_3177
CID 2771069
4-(4-Methylphenyl)-1,3-thiazole-2-thiol
CID 820765
3-Benzyl-1,1-dimethyl-2-thiourea
CID 855080
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

Frequently Asked Questions

What is the IUPAC name of ethyl N-benzylcarbamodithioate?
The IUPAC name of ethyl N-benzylcarbamodithioate (CID 3032415) is ethyl N-benzylcarbamodithioate.
What is the SMILES notation for ethyl N-benzylcarbamodithioate?
The canonical SMILES for ethyl N-benzylcarbamodithioate is CCSC(=S)NCc1ccccc1.
What is the InChIKey of ethyl N-benzylcarbamodithioate?
The InChIKey is PCGBGOAQVPXBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NS2/c1-2-13-10(12)11-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12).
What are the key properties of ethyl N-benzylcarbamodithioate?
ethyl N-benzylcarbamodithioate has a molecular weight of 211.35 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-benzylcarbamodithioate is sourced from PubChem (CID 3032415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).