N-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)carbamodithioate

C12H22NO5S2- — CID 58922130

IUPACN-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)carbamodithioate
SMILESS=C([S-])NCC1COCCOCCOCCOCCO1
InChIInChI=1S/C12H23NO5S2/c19-12(20)13-9-11-10-17-6-5-15-2-1-14-3-4-16-7-8-18-11/h11H,1-10H2,(H2,13,19,20)/p-1
InChIKeySQFKOQFIGUOHQL-UHFFFAOYSA-M
MW324.44 g/mol
LogP-0.13
Rot. Bonds2

About N-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)carbamodithioate

N-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)carbamodithioate (PubChem CID 58922130) has the molecular formula C12H22NO5S2- and a molecular weight of 324.44 g/mol. Its IUPAC name is N-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)carbamodithioate.

Molecular Properties

Compound NameN-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)carbamodithioate
PubChem CID58922130
Molecular FormulaC12H22NO5S2-
Molecular Weight324.44 g/mol
Exact Mass324.09
IUPAC NameN-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)carbamodithioate
SMILESS=C([S-])NCC1COCCOCCOCCOCCO1
InChIInChI=1S/C12H23NO5S2/c19-12(20)13-9-11-10-17-6-5-15-2-1-14-3-4-16-7-8-18-11/h11H,1-10H2,(H2,13,19,20)/p-1
InChIKeySQFKOQFIGUOHQL-UHFFFAOYSA-M
XLogP-0.13
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylcarbamodithioic acid
CID 58922113
1-amino-3-(1,4-dioxan-2-ylmethyl)thiourea
CID 61023162
N-(1,4-dioxan-2-ylmethyl)hydroxylamine
CID 88551230
N'-(2-amino-2-sulfanylideneethyl)-N-(1,4-dioxan-2-ylmethyl)oxamide
CID 54908307
5-(1,4-dioxan-2-ylmethylamino)-5-oxopentanoic acid
CID 61023561
N-(1,4-dioxan-2-ylmethyl)-2-hydrazinyl-2-oxoacetamide
CID 61023976
N-(1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl)carbamodithioate;1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbodithioate;N-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethanethioamide;N-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)carbamodithioate;1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbodithioate;N-(1,4,7,10-tetraoxacyclododec-2-ylmethyl)carbamodithioate;1,4,7-trioxa-10-azacyclododecane-10-carbodithioate
CID 159459724
3-amino-N-(1,4-dioxan-2-ylmethyl)-3-methylbutanamide
CID 64676747
5-chloro-N-(1,4-dioxan-2-ylmethyl)pentanamide
CID 61023950
N-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)ethanamine
CID 12820576
4-carbamothioyl-N-(1,4-dioxan-2-ylmethyl)benzamide
CID 54908262
3-bromo-N-(1,4-dioxan-2-ylmethyl)prop-2-ynamide
CID 130658361

Frequently Asked Questions

What is the IUPAC name of N-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)carbamodithioate?
The IUPAC name of N-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)carbamodithioate (CID 58922130) is N-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)carbamodithioate.
What is the SMILES notation for N-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)carbamodithioate?
The canonical SMILES for N-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)carbamodithioate is S=C([S-])NCC1COCCOCCOCCOCCO1.
What is the InChIKey of N-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)carbamodithioate?
The InChIKey is SQFKOQFIGUOHQL-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H23NO5S2/c19-12(20)13-9-11-10-17-6-5-15-2-1-14-3-4-16-7-8-18-11/h11H,1-10H2,(H2,13,19,20)/p-1.
What are the key properties of N-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)carbamodithioate?
N-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)carbamodithioate has a molecular weight of 324.44 g/mol, XLogP of -0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)carbamodithioate is sourced from PubChem (CID 58922130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).