19-bromononadecylcarbamodithioic acid

C20H40BrNS2 — CID 87691084

IUPAC19-bromononadecylcarbamodithioic acid
SMILESS=C(S)NCCCCCCCCCCCCCCCCCCCBr
InChIInChI=1S/C20H40BrNS2/c21-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-22-20(23)24/h1-19H2,(H2,22,23,24)
InChIKeyIBKDAAJNVYTUCW-UHFFFAOYSA-N
MW438.59 g/mol
LogP7.82
Rot. Bonds19

About 19-bromononadecylcarbamodithioic acid

19-bromononadecylcarbamodithioic acid (PubChem CID 87691084) has the molecular formula C20H40BrNS2 and a molecular weight of 438.59 g/mol. Its IUPAC name is 19-bromononadecylcarbamodithioic acid.

Molecular Properties

Compound Name19-bromononadecylcarbamodithioic acid
PubChem CID87691084
Molecular FormulaC20H40BrNS2
Molecular Weight438.59 g/mol
Exact Mass437.18
IUPAC Name19-bromononadecylcarbamodithioic acid
SMILESS=C(S)NCCCCCCCCCCCCCCCCCCCBr
InChIInChI=1S/C20H40BrNS2/c21-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-22-20(23)24/h1-19H2,(H2,22,23,24)
InChIKeyIBKDAAJNVYTUCW-UHFFFAOYSA-N
XLogP7.82
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.59
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

22-bromodocosylcarbamodithioic acid
CID 87691244
39-bromononatriacontylcarbamodithioic acid
CID 87691261
8-(dithiocarboxyamino)octylcarbamodithioic acid
CID 158913905
34-hydroxytetratriacontylcarbamodithioic acid
CID 87691023
13-sulfanyltridecylcarbamodithioic acid
CID 87691149
38-hydroxyoctatriacontylcarbamodithioic acid
CID 87690726
15-sulfanylpentadecylcarbamodithioic acid
CID 87691390
17-hydroxyheptadecylcarbamodithioic acid
CID 87691134
22-aminodocosylcarbamodithioic acid
CID 87691165
36-(dithiocarboxyamino)hexatriacontanedithioic acid
CID 87684858
27-iodoheptacosylcarbamodithioic acid
CID 87691248
28-iodooctacosylcarbamodithioic acid
CID 87691231

Frequently Asked Questions

What is the IUPAC name of 19-bromononadecylcarbamodithioic acid?
The IUPAC name of 19-bromononadecylcarbamodithioic acid (CID 87691084) is 19-bromononadecylcarbamodithioic acid.
What is the SMILES notation for 19-bromononadecylcarbamodithioic acid?
The canonical SMILES for 19-bromononadecylcarbamodithioic acid is S=C(S)NCCCCCCCCCCCCCCCCCCCBr.
What is the InChIKey of 19-bromononadecylcarbamodithioic acid?
The InChIKey is IBKDAAJNVYTUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40BrNS2/c21-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-22-20(23)24/h1-19H2,(H2,22,23,24).
What are the key properties of 19-bromononadecylcarbamodithioic acid?
19-bromononadecylcarbamodithioic acid has a molecular weight of 438.59 g/mol, XLogP of 7.82, 19 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 19-bromononadecylcarbamodithioic acid is sourced from PubChem (CID 87691084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).