[ethyl(pyridin-4-ylmethyl)carbamothioyl]sulfanyl N-ethyl-N-(pyridin-4-ylmethyl)carbamodithioate

C18H22N4S4 — CID 168679323

IUPAC[ethyl(pyridin-4-ylmethyl)carbamothioyl]sulfanyl N-ethyl-N-(pyridin-4-ylmethyl)carbamodithioate
SMILESCCN(Cc1ccncc1)C(=S)SSC(=S)N(CC)Cc1ccncc1
InChIInChI=1S/C18H22N4S4/c1-3-21(13-15-5-9-19-10-6-15)17(23)25-26-18(24)22(4-2)14-16-7-11-20-12-8-16/h5-12H,3-4,13-14H2,1-2H3
InChIKeyAILZVDWZBXVCJV-UHFFFAOYSA-N
MW422.67 g/mol
LogP4.77
Rot. Bonds6

About [ethyl(pyridin-4-ylmethyl)carbamothioyl]sulfanyl N-ethyl-N-(pyridin-4-ylmethyl)carbamodithioate

[ethyl(pyridin-4-ylmethyl)carbamothioyl]sulfanyl N-ethyl-N-(pyridin-4-ylmethyl)carbamodithioate (PubChem CID 168679323) has the molecular formula C18H22N4S4 and a molecular weight of 422.67 g/mol. Its IUPAC name is [ethyl(pyridin-4-ylmethyl)carbamothioyl]sulfanyl N-ethyl-N-(pyridin-4-ylmethyl)carbamodithioate.

Molecular Properties

Compound Name[ethyl(pyridin-4-ylmethyl)carbamothioyl]sulfanyl N-ethyl-N-(pyridin-4-ylmethyl)carbamodithioate
PubChem CID168679323
Molecular FormulaC18H22N4S4
Molecular Weight422.67 g/mol
Exact Mass422.07
IUPAC Name[ethyl(pyridin-4-ylmethyl)carbamothioyl]sulfanyl N-ethyl-N-(pyridin-4-ylmethyl)carbamodithioate
SMILESCCN(Cc1ccncc1)C(=S)SSC(=S)N(CC)Cc1ccncc1
InChIInChI=1S/C18H22N4S4/c1-3-21(13-15-5-9-19-10-6-15)17(23)25-26-18(24)22(4-2)14-16-7-11-20-12-8-16/h5-12H,3-4,13-14H2,1-2H3
InChIKeyAILZVDWZBXVCJV-UHFFFAOYSA-N
XLogP4.77
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.67
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[ethyl-[(4-hydroxyphenyl)methyl]carbamothioyl]sulfanyl N-ethyl-N-[(4-hydroxyphenyl)methyl]carbamodithioate
CID 164611300
[ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamothioyl]sulfanyl N-ethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamodithioate
CID 176733101
[ethyl-[(4-fluorophenyl)methyl]carbamothioyl]sulfanyl N-ethyl-N-[(2-fluorophenyl)methyl]carbamodithioate
CID 176733094
2-bromo-N-ethyl-N-(pyridin-4-ylmethyl)propanamide
CID 107904597
N-(2-amino-2-sulfanylideneethyl)-N'-ethyl-N'-(pyridin-4-ylmethyl)oxamide
CID 61449625
2-(aminomethyl)-N-ethyl-2-methyl-N-(pyridin-4-ylmethyl)butanamide
CID 114290465
2-[ethyl-[ethyl(pyridin-4-ylmethyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62822188
N-ethyl-2-phenyl-N-(pyridin-4-ylmethyl)acetamide
CID 564270
diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;gold
CID 87918592
N-ethyl-4-(2-methylbutan-2-yl)-N-(pyridin-4-ylmethyl)benzamide
CID 130315749
6-[ethyl(pyridin-4-ylmethyl)amino]-6-oxohexanoic acid
CID 54876323
4-[ethyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide
CID 61449401

Frequently Asked Questions

What is the IUPAC name of [ethyl(pyridin-4-ylmethyl)carbamothioyl]sulfanyl N-ethyl-N-(pyridin-4-ylmethyl)carbamodithioate?
The IUPAC name of [ethyl(pyridin-4-ylmethyl)carbamothioyl]sulfanyl N-ethyl-N-(pyridin-4-ylmethyl)carbamodithioate (CID 168679323) is [ethyl(pyridin-4-ylmethyl)carbamothioyl]sulfanyl N-ethyl-N-(pyridin-4-ylmethyl)carbamodithioate.
What is the SMILES notation for [ethyl(pyridin-4-ylmethyl)carbamothioyl]sulfanyl N-ethyl-N-(pyridin-4-ylmethyl)carbamodithioate?
The canonical SMILES for [ethyl(pyridin-4-ylmethyl)carbamothioyl]sulfanyl N-ethyl-N-(pyridin-4-ylmethyl)carbamodithioate is CCN(Cc1ccncc1)C(=S)SSC(=S)N(CC)Cc1ccncc1.
What is the InChIKey of [ethyl(pyridin-4-ylmethyl)carbamothioyl]sulfanyl N-ethyl-N-(pyridin-4-ylmethyl)carbamodithioate?
The InChIKey is AILZVDWZBXVCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4S4/c1-3-21(13-15-5-9-19-10-6-15)17(23)25-26-18(24)22(4-2)14-16-7-11-20-12-8-16/h5-12H,3-4,13-14H2,1-2H3.
What are the key properties of [ethyl(pyridin-4-ylmethyl)carbamothioyl]sulfanyl N-ethyl-N-(pyridin-4-ylmethyl)carbamodithioate?
[ethyl(pyridin-4-ylmethyl)carbamothioyl]sulfanyl N-ethyl-N-(pyridin-4-ylmethyl)carbamodithioate has a molecular weight of 422.67 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [ethyl(pyridin-4-ylmethyl)carbamothioyl]sulfanyl N-ethyl-N-(pyridin-4-ylmethyl)carbamodithioate is sourced from PubChem (CID 168679323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).