heptan-4-yl carbamodithioate

C8H17NS2 — CID 158021173

IUPACheptan-4-yl carbamodithioate
SMILESCCCC(CCC)SC(N)=S
InChIInChI=1S/C8H17NS2/c1-3-5-7(6-4-2)11-8(9)10/h7H,3-6H2,1-2H3,(H2,9,10)
InChIKeyPYVAYQQPCLZGCR-UHFFFAOYSA-N
MW191.36 g/mol
LogP2.93
Rot. Bonds5

About heptan-4-yl carbamodithioate

heptan-4-yl carbamodithioate (PubChem CID 158021173) has the molecular formula C8H17NS2 and a molecular weight of 191.36 g/mol. Its IUPAC name is heptan-4-yl carbamodithioate.

Molecular Properties

Compound Nameheptan-4-yl carbamodithioate
PubChem CID158021173
Molecular FormulaC8H17NS2
Molecular Weight191.36 g/mol
Exact Mass191.08
IUPAC Nameheptan-4-yl carbamodithioate
SMILESCCCC(CCC)SC(N)=S
InChIInChI=1S/C8H17NS2/c1-3-5-7(6-4-2)11-8(9)10/h7H,3-6H2,1-2H3,(H2,9,10)
InChIKeyPYVAYQQPCLZGCR-UHFFFAOYSA-N
XLogP2.93
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.36
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromopentanethioamide
CID 82670253
3-methylhexanethioamide
CID 62266402
heptyl carbamodithioate
CID 3738854
CID 158814138
CID 158814138
methanol;propyl carbamodithioate
CID 174248667
1-hydroxyhexan-3-ylsulfanylformic acid
CID 89465038
(2-methylpentanoylamino)thiourea
CID 65217200
2-carbamothioyl-N-[2-(trifluoromethylsulfanyl)ethyl]pentanamide
CID 106428805
magnesium;hydride;propyl carbamodithioate
CID 174927157
(3S)-3-methyl-2-oxohexanamide
CID 145466724
2-carbamothioyl-N-(2,2,3,3-tetramethylcyclopropyl)pentanamide
CID 79363056
2-carbamothioyl-N-(3-ethylpentan-2-yl)pentanamide
CID 55259804

Frequently Asked Questions

What is the IUPAC name of heptan-4-yl carbamodithioate?
The IUPAC name of heptan-4-yl carbamodithioate (CID 158021173) is heptan-4-yl carbamodithioate.
What is the SMILES notation for heptan-4-yl carbamodithioate?
The canonical SMILES for heptan-4-yl carbamodithioate is CCCC(CCC)SC(N)=S.
What is the InChIKey of heptan-4-yl carbamodithioate?
The InChIKey is PYVAYQQPCLZGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS2/c1-3-5-7(6-4-2)11-8(9)10/h7H,3-6H2,1-2H3,(H2,9,10).
What are the key properties of heptan-4-yl carbamodithioate?
heptan-4-yl carbamodithioate has a molecular weight of 191.36 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-4-yl carbamodithioate is sourced from PubChem (CID 158021173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).