methyl N'-[12-[[dimethylamino(methylsulfanyl)methylidene]amino]dodecyl]-N,N-dimethylcarbamimidothioate

C20H42N4S2 — CID 24741834

IUPACmethyl N'-[12-[[dimethylamino(methylsulfanyl)methylidene]amino]dodecyl]-N,N-dimethylcarbamimidothioate
SMILESCS/C(=N\CCCCCCCCCCCC/N=C(\SC)N(C)C)N(C)C
InChIInChI=1S/C20H42N4S2/c1-23(2)19(25-5)21-17-15-13-11-9-7-8-10-12-14-16-18-22-20(26-6)24(3)4/h7-18H2,1-6H3/b21-19-,22-20-
InChIKeyQTEWOQWNPCQZOG-WRBBJXAJSA-N
MW402.72 g/mol
LogP5.45
Rot. Bonds13

About methyl N'-[12-[[dimethylamino(methylsulfanyl)methylidene]amino]dodecyl]-N,N-dimethylcarbamimidothioate

methyl N'-[12-[[dimethylamino(methylsulfanyl)methylidene]amino]dodecyl]-N,N-dimethylcarbamimidothioate (PubChem CID 24741834) has the molecular formula C20H42N4S2 and a molecular weight of 402.72 g/mol. Its IUPAC name is methyl N'-[12-[[dimethylamino(methylsulfanyl)methylidene]amino]dodecyl]-N,N-dimethylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[12-[[dimethylamino(methylsulfanyl)methylidene]amino]dodecyl]-N,N-dimethylcarbamimidothioate
PubChem CID24741834
Molecular FormulaC20H42N4S2
Molecular Weight402.72 g/mol
Exact Mass402.29
IUPAC Namemethyl N'-[12-[[dimethylamino(methylsulfanyl)methylidene]amino]dodecyl]-N,N-dimethylcarbamimidothioate
SMILESCS/C(=N\CCCCCCCCCCCC/N=C(\SC)N(C)C)N(C)C
InChIInChI=1S/C20H42N4S2/c1-23(2)19(25-5)21-17-15-13-11-9-7-8-10-12-14-16-18-22-20(26-6)24(3)4/h7-18H2,1-6H3/b21-19-,22-20-
InChIKeyQTEWOQWNPCQZOG-WRBBJXAJSA-N
XLogP5.45
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.72
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl N'-[12-[[dimethylamino(methylsulfanyl)methylidene]amino]dodecyl]-N,N-dimethylcarbamimidothioate with MolForge

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Related Compounds

1,1,3,3-tetramethyl-2-octadecylguanidine
CID 153446328
2-decyl-1,1,3,3-tetramethylguanidine
CID 13127985
methyl N'-[(2,6-dimethyl-4-pyridinyl)methyl]-N,N-dimethylcarbamimidothioate
CID 57149912
methyl N'-hexylcarbamimidothioate
CID 157360407
methyl N'-acetyl-N,N-dimethylcarbamimidothioate
CID 23405776
methyl N,N,N'-trimethylcarbamimidothioate tetrafluoroborate
CID 174478066
methyl 7-[bis(dimethylamino)methylideneamino]heptanoate;hydroiodide
CID 111040562
2-(6-methylsulfanylhexyl)guanidine
CID 59806974
methyl N,N-dimethyl-N'-nitrocarbamimidothioate
CID 73470834
2-butyl-1,1-dimethylguanidine;hydroiodide
CID 130748355
carbonic acid;N,N-dimethyl-N'-octylethanimidamide
CID 173151477
methyl N,N'-dipentylcarbamimidothioate
CID 88829700

Frequently Asked Questions

What is the IUPAC name of methyl N'-[12-[[dimethylamino(methylsulfanyl)methylidene]amino]dodecyl]-N,N-dimethylcarbamimidothioate?
The IUPAC name of methyl N'-[12-[[dimethylamino(methylsulfanyl)methylidene]amino]dodecyl]-N,N-dimethylcarbamimidothioate (CID 24741834) is methyl N'-[12-[[dimethylamino(methylsulfanyl)methylidene]amino]dodecyl]-N,N-dimethylcarbamimidothioate.
What is the SMILES notation for methyl N'-[12-[[dimethylamino(methylsulfanyl)methylidene]amino]dodecyl]-N,N-dimethylcarbamimidothioate?
The canonical SMILES for methyl N'-[12-[[dimethylamino(methylsulfanyl)methylidene]amino]dodecyl]-N,N-dimethylcarbamimidothioate is CS/C(=N\CCCCCCCCCCCC/N=C(\SC)N(C)C)N(C)C.
What is the InChIKey of methyl N'-[12-[[dimethylamino(methylsulfanyl)methylidene]amino]dodecyl]-N,N-dimethylcarbamimidothioate?
The InChIKey is QTEWOQWNPCQZOG-WRBBJXAJSA-N. The full InChI is InChI=1S/C20H42N4S2/c1-23(2)19(25-5)21-17-15-13-11-9-7-8-10-12-14-16-18-22-20(26-6)24(3)4/h7-18H2,1-6H3/b21-19-,22-20-.
What are the key properties of methyl N'-[12-[[dimethylamino(methylsulfanyl)methylidene]amino]dodecyl]-N,N-dimethylcarbamimidothioate?
methyl N'-[12-[[dimethylamino(methylsulfanyl)methylidene]amino]dodecyl]-N,N-dimethylcarbamimidothioate has a molecular weight of 402.72 g/mol, XLogP of 5.45, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[12-[[dimethylamino(methylsulfanyl)methylidene]amino]dodecyl]-N,N-dimethylcarbamimidothioate is sourced from PubChem (CID 24741834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).