6-hydroxyhexyl carbamimidothioate

C7H16N2OS — CID 15370310

IUPAC6-hydroxyhexyl carbamimidothioate
SMILES[H]/N=C(\N)SCCCCCCO
InChIInChI=1S/C7H16N2OS/c8-7(9)11-6-4-2-1-3-5-10/h10H,1-6H2,(H3,8,9)
InChIKeyDSYVKOVUVDHLBM-UHFFFAOYSA-N
MW176.28 g/mol
LogP1.17
Rot. Bonds6

About 6-hydroxyhexyl carbamimidothioate

6-hydroxyhexyl carbamimidothioate (PubChem CID 15370310) has the molecular formula C7H16N2OS and a molecular weight of 176.28 g/mol. Its IUPAC name is 6-hydroxyhexyl carbamimidothioate.

Molecular Properties

Compound Name6-hydroxyhexyl carbamimidothioate
PubChem CID15370310
Molecular FormulaC7H16N2OS
Molecular Weight176.28 g/mol
Exact Mass176.10
IUPAC Name6-hydroxyhexyl carbamimidothioate
SMILES[H]/N=C(\N)SCCCCCCO
InChIInChI=1S/C7H16N2OS/c8-7(9)11-6-4-2-1-3-5-10/h10H,1-6H2,(H3,8,9)
InChIKeyDSYVKOVUVDHLBM-UHFFFAOYSA-N
XLogP1.17
TPSA70.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-(diaminomethylideneamino)hexyl carbamimidothioate;hydrobromide
CID 45263460
2-carbamimidoylsulfanylethyl carbamimidothioate dibromide
CID 21236844
hexyl carbamimidothioate;thiourea;hydrobromide
CID 159769059
[(Z)-octadec-9-enyl] carbamimidothioate
CID 132599711
4-(dimethylamino)butyl carbamimidothioate;dihydrobromide
CID 24836319
2-(2-hydroxyethoxy)ethyl carbamimidothioate
CID 65212281
4,4,4-trifluorobutyl carbamimidothioate
CID 87719509
4-pyrrolidin-1-ylbutyl carbamimidothioate
CID 24844039
2-cyanoethyl carbamimidothioate;3-cyanopropyl carbamimidothioate
CID 137378473
3-carbamimidoylsulfanylpropyl sulfite
CID 174735683
3-ethoxypropyl carbamimidothioate
CID 65212394
2-aminoethyl carbamimidothioate;perchloric acid
CID 3047514

Frequently Asked Questions

What is the IUPAC name of 6-hydroxyhexyl carbamimidothioate?
The IUPAC name of 6-hydroxyhexyl carbamimidothioate (CID 15370310) is 6-hydroxyhexyl carbamimidothioate.
What is the SMILES notation for 6-hydroxyhexyl carbamimidothioate?
The canonical SMILES for 6-hydroxyhexyl carbamimidothioate is [H]/N=C(\N)SCCCCCCO.
What is the InChIKey of 6-hydroxyhexyl carbamimidothioate?
The InChIKey is DSYVKOVUVDHLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2OS/c8-7(9)11-6-4-2-1-3-5-10/h10H,1-6H2,(H3,8,9).
What are the key properties of 6-hydroxyhexyl carbamimidothioate?
6-hydroxyhexyl carbamimidothioate has a molecular weight of 176.28 g/mol, XLogP of 1.17, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxyhexyl carbamimidothioate is sourced from PubChem (CID 15370310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).