hexyl carbamimidothioate;thiourea;hydrobromide

C8H21BrN4S2 — CID 159769059

IUPAChexyl carbamimidothioate;thiourea;hydrobromide
SMILESBr.NC(N)=S.[H]/N=C(\N)SCCCCCC
InChIInChI=1S/C7H16N2S.CH4N2S.BrH/c1-2-3-4-5-6-10-7(8)9;2-1(3)4;/h2-6H2,1H3,(H3,8,9);(H4,2,3,4);1H
InChIKeyNFWMLDKWKPMUEJ-UHFFFAOYSA-N
MW317.32 g/mol
LogP1.96
Rot. Bonds5

About hexyl carbamimidothioate;thiourea;hydrobromide

hexyl carbamimidothioate;thiourea;hydrobromide (PubChem CID 159769059) has the molecular formula C8H21BrN4S2 and a molecular weight of 317.32 g/mol. Its IUPAC name is hexyl carbamimidothioate;thiourea;hydrobromide.

Molecular Properties

Compound Namehexyl carbamimidothioate;thiourea;hydrobromide
PubChem CID159769059
Molecular FormulaC8H21BrN4S2
Molecular Weight317.32 g/mol
Exact Mass316.04
IUPAC Namehexyl carbamimidothioate;thiourea;hydrobromide
SMILESBr.NC(N)=S.[H]/N=C(\N)SCCCCCC
InChIInChI=1S/C7H16N2S.CH4N2S.BrH/c1-2-3-4-5-6-10-7(8)9;2-1(3)4;/h2-6H2,1H3,(H3,8,9);(H4,2,3,4);1H
InChIKeyNFWMLDKWKPMUEJ-UHFFFAOYSA-N
XLogP1.96
TPSA101.91 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.96
H-Bond Donors ≤ 54
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(Z)-octadec-9-enyl] carbamimidothioate
CID 132599711
6-hydroxyhexyl carbamimidothioate
CID 15370310
heptyl carbamodithioate
CID 3738854
4-(dimethylamino)butyl carbamimidothioate;dihydrobromide
CID 24836319
6-(diaminomethylideneamino)hexyl carbamimidothioate;hydrobromide
CID 45263460
sodium;hydride;octyl carbamodithioate
CID 175140209
2-[2-(2-butoxyethoxy)ethoxy]ethyl carbamimidothioate
CID 104568452
acetic acid;6-(methylcarbamothioylamino)hexyl carbamimidothioate
CID 173442898
3-ethoxypropyl carbamimidothioate
CID 65212394
2-carbamimidoylsulfanylethyl carbamimidothioate dibromide
CID 21236844
4,4,4-trifluorobutyl carbamimidothioate
CID 87719509
3-carbamimidoylsulfanylpropanoic acid;thiourea
CID 175930492

Frequently Asked Questions

What is the IUPAC name of hexyl carbamimidothioate;thiourea;hydrobromide?
The IUPAC name of hexyl carbamimidothioate;thiourea;hydrobromide (CID 159769059) is hexyl carbamimidothioate;thiourea;hydrobromide.
What is the SMILES notation for hexyl carbamimidothioate;thiourea;hydrobromide?
The canonical SMILES for hexyl carbamimidothioate;thiourea;hydrobromide is Br.NC(N)=S.[H]/N=C(\N)SCCCCCC.
What is the InChIKey of hexyl carbamimidothioate;thiourea;hydrobromide?
The InChIKey is NFWMLDKWKPMUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2S.CH4N2S.BrH/c1-2-3-4-5-6-10-7(8)9;2-1(3)4;/h2-6H2,1H3,(H3,8,9);(H4,2,3,4);1H.
What are the key properties of hexyl carbamimidothioate;thiourea;hydrobromide?
hexyl carbamimidothioate;thiourea;hydrobromide has a molecular weight of 317.32 g/mol, XLogP of 1.96, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl carbamimidothioate;thiourea;hydrobromide is sourced from PubChem (CID 159769059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).