benzyl N-(3-cyanopropyl)carbamodithioate

C12H14N2S2 — CID 88795089

IUPACbenzyl N-(3-cyanopropyl)carbamodithioate
SMILESN#CCCCNC(=S)SCc1ccccc1
InChIInChI=1S/C12H14N2S2/c13-8-4-5-9-14-12(15)16-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,9-10H2,(H,14,15)
InChIKeyWSEYXMLRQFCOPR-UHFFFAOYSA-N
MW250.39 g/mol
LogP3.10
Rot. Bonds5

About benzyl N-(3-cyanopropyl)carbamodithioate

benzyl N-(3-cyanopropyl)carbamodithioate (PubChem CID 88795089) has the molecular formula C12H14N2S2 and a molecular weight of 250.39 g/mol. Its IUPAC name is benzyl N-(3-cyanopropyl)carbamodithioate.

Molecular Properties

Compound Namebenzyl N-(3-cyanopropyl)carbamodithioate
PubChem CID88795089
Molecular FormulaC12H14N2S2
Molecular Weight250.39 g/mol
Exact Mass250.06
IUPAC Namebenzyl N-(3-cyanopropyl)carbamodithioate
SMILESN#CCCCNC(=S)SCc1ccccc1
InChIInChI=1S/C12H14N2S2/c13-8-4-5-9-14-12(15)16-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,9-10H2,(H,14,15)
InChIKeyWSEYXMLRQFCOPR-UHFFFAOYSA-N
XLogP3.10
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(4-methylsulfinylbutyl)carbamodithioate
CID 11500431
N-(3-cyanopropyl)benzamide
CID 62666234
benzyl N-[(E)-[(2E)-2-(benzylsulfanylcarbothioylhydrazinylidene)ethylidene]amino]carbamodithioate
CID 139058629
3-cyanopropyl benzenecarbodithioate
CID 87563220
benzyl N-pyrrol-1-ylcarbamodithioate
CID 102145782
methyl N-(3-phenylpropyl)carbamodithioate
CID 14581310
phenyl N-(3-cyanopropyl)carbamate
CID 55209795
3-benzylsulfanyl-3-oxopropanoic acid
CID 11816634
[4-(ethylcarbamothioylsulfanylmethyl)phenyl]methyl N-ethylcarbamodithioate
CID 19910001
2-anilino-N-(3-cyanopropyl)acetamide
CID 62666657
2-phenylethylcarbamothioylsulfanyl N-(2-phenylethyl)carbamodithioate
CID 154488014
N-(3-cyanopropyl)-2,2,4-trimethyl-4-phenylpentanamide
CID 142109230

Frequently Asked Questions

What is the IUPAC name of benzyl N-(3-cyanopropyl)carbamodithioate?
The IUPAC name of benzyl N-(3-cyanopropyl)carbamodithioate (CID 88795089) is benzyl N-(3-cyanopropyl)carbamodithioate.
What is the SMILES notation for benzyl N-(3-cyanopropyl)carbamodithioate?
The canonical SMILES for benzyl N-(3-cyanopropyl)carbamodithioate is N#CCCCNC(=S)SCc1ccccc1.
What is the InChIKey of benzyl N-(3-cyanopropyl)carbamodithioate?
The InChIKey is WSEYXMLRQFCOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S2/c13-8-4-5-9-14-12(15)16-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,9-10H2,(H,14,15).
What are the key properties of benzyl N-(3-cyanopropyl)carbamodithioate?
benzyl N-(3-cyanopropyl)carbamodithioate has a molecular weight of 250.39 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3-cyanopropyl)carbamodithioate is sourced from PubChem (CID 88795089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).