sodium N-heptan-2-ylcarbamodithioate

C8H16NNaS2 — CID 23720858

IUPACsodium N-heptan-2-ylcarbamodithioate
SMILESCCCCCC(C)NC(=S)[S-].[Na+]
InChIInChI=1S/C8H17NS2.Na/c1-3-4-5-6-7(2)9-8(10)11;/h7H,3-6H2,1-2H3,(H2,9,10,11);/q;+1/p-1
InChIKeyWLZMLZYQOXKOQQ-UHFFFAOYSA-M
MW213.35 g/mol
LogP-0.62
Rot. Bonds5

About sodium N-heptan-2-ylcarbamodithioate

sodium N-heptan-2-ylcarbamodithioate (PubChem CID 23720858) has the molecular formula C8H16NNaS2 and a molecular weight of 213.35 g/mol. Its IUPAC name is sodium N-heptan-2-ylcarbamodithioate.

Molecular Properties

Compound Namesodium N-heptan-2-ylcarbamodithioate
PubChem CID23720858
Molecular FormulaC8H16NNaS2
Molecular Weight213.35 g/mol
Exact Mass213.06
IUPAC Namesodium N-heptan-2-ylcarbamodithioate
SMILESCCCCCC(C)NC(=S)[S-].[Na+]
InChIInChI=1S/C8H17NS2.Na/c1-3-4-5-6-7(2)9-8(10)11;/h7H,3-6H2,1-2H3,(H2,9,10,11);/q;+1/p-1
InChIKeyWLZMLZYQOXKOQQ-UHFFFAOYSA-M
XLogP-0.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tris(N-hexan-2-ylcarbamodithioate);indium(3+)
CID 159916706
tetradecan-2-ylthiourea
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CID 174988669
1-amino-3-octan-2-ylthiourea
CID 61480356
1-butyl-3-heptan-2-ylthiourea
CID 19650957
N-heptan-2-yldodecanamide
CID 3484810
N-octadecan-2-ylhexadecanamide
CID 87600664
N-hexadecan-2-ylhydroxylamine
CID 54390562
2-chloro-N-[(2R)-octan-2-yl]acetamide
CID 7131842
N-tetradecan-2-yltetradecan-2-amine
CID 20841578
3-amino-N-heptan-2-ylbutanamide
CID 60836862
(Z)-N,N'-di(heptan-2-yl)but-2-enediamide
CID 87996571

Frequently Asked Questions

What is the IUPAC name of sodium N-heptan-2-ylcarbamodithioate?
The IUPAC name of sodium N-heptan-2-ylcarbamodithioate (CID 23720858) is sodium N-heptan-2-ylcarbamodithioate.
What is the SMILES notation for sodium N-heptan-2-ylcarbamodithioate?
The canonical SMILES for sodium N-heptan-2-ylcarbamodithioate is CCCCCC(C)NC(=S)[S-].[Na+].
What is the InChIKey of sodium N-heptan-2-ylcarbamodithioate?
The InChIKey is WLZMLZYQOXKOQQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H17NS2.Na/c1-3-4-5-6-7(2)9-8(10)11;/h7H,3-6H2,1-2H3,(H2,9,10,11);/q;+1/p-1.
What are the key properties of sodium N-heptan-2-ylcarbamodithioate?
sodium N-heptan-2-ylcarbamodithioate has a molecular weight of 213.35 g/mol, XLogP of -0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-heptan-2-ylcarbamodithioate is sourced from PubChem (CID 23720858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).