hexylidenecarbamothioic S-acid

C7H13NOS — CID 91574516

IUPAChexylidenecarbamothioic S-acid
SMILESCCCCCC=NC(=O)S
InChIInChI=1S/C7H13NOS/c1-2-3-4-5-6-8-7(9)10/h6H,2-5H2,1H3,(H,9,10)
InChIKeyZOSIWARHWWUTCD-UHFFFAOYSA-N
MW159.25 g/mol
LogP2.69
Rot. Bonds4

About hexylidenecarbamothioic S-acid

hexylidenecarbamothioic S-acid (PubChem CID 91574516) has the molecular formula C7H13NOS and a molecular weight of 159.25 g/mol. Its IUPAC name is hexylidenecarbamothioic S-acid.

Molecular Properties

Compound Namehexylidenecarbamothioic S-acid
PubChem CID91574516
Molecular FormulaC7H13NOS
Molecular Weight159.25 g/mol
Exact Mass159.07
IUPAC Namehexylidenecarbamothioic S-acid
SMILESCCCCCC=NC(=O)S
InChIInChI=1S/C7H13NOS/c1-2-3-4-5-6-8-7(9)10/h6H,2-5H2,1H3,(H,9,10)
InChIKeyZOSIWARHWWUTCD-UHFFFAOYSA-N
XLogP2.69
TPSA29.43 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.25
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

pentylidenecarbamothioic S-acid
CID 91149541
N-tridecylidenedodecanamide
CID 87784437
(hexylideneamino) carbamate
CID 175176534
tert-butyl (NE)-N-heptylidenecarbamate
CID 135071465
(nonylideneamino) acetate
CID 90921224
N-decylidenebenzamide
CID 90984528
(NE)-N-octylidenehydroxylamine
CID 5385260
N-(pentadecylideneamino)pentadecan-1-imine
CID 88831518
methyl N-(hexylideneamino)carbamate
CID 139895363
N-(nonylideneamino)decanamide
CID 5084396
N-(nonylideneamino)octanamide
CID 4295690
N-methyloctadecan-1-imine
CID 54409483

Frequently Asked Questions

What is the IUPAC name of hexylidenecarbamothioic S-acid?
The IUPAC name of hexylidenecarbamothioic S-acid (CID 91574516) is hexylidenecarbamothioic S-acid.
What is the SMILES notation for hexylidenecarbamothioic S-acid?
The canonical SMILES for hexylidenecarbamothioic S-acid is CCCCCC=NC(=O)S.
What is the InChIKey of hexylidenecarbamothioic S-acid?
The InChIKey is ZOSIWARHWWUTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NOS/c1-2-3-4-5-6-8-7(9)10/h6H,2-5H2,1H3,(H,9,10).
What are the key properties of hexylidenecarbamothioic S-acid?
hexylidenecarbamothioic S-acid has a molecular weight of 159.25 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexylidenecarbamothioic S-acid is sourced from PubChem (CID 91574516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).