acetic acid;6-(methylcarbamothioylamino)hexyl carbamimidothioate

C11H24N4O2S2 — CID 173442898

IUPACacetic acid;6-(methylcarbamothioylamino)hexyl carbamimidothioate
SMILESCC(=O)O.[H]/N=C(\N)SCCCCCCNC(=S)NC
InChIInChI=1S/C9H20N4S2.C2H4O2/c1-12-9(14)13-6-4-2-3-5-7-15-8(10)11;1-2(3)4/h2-7H2,1H3,(H3,10,11)(H2,12,13,14);1H3,(H,3,4)
InChIKeyMIBJTIVXZDPFDY-UHFFFAOYSA-N
MW308.47 g/mol
LogP1.36
Rot. Bonds7

About acetic acid;6-(methylcarbamothioylamino)hexyl carbamimidothioate

acetic acid;6-(methylcarbamothioylamino)hexyl carbamimidothioate (PubChem CID 173442898) has the molecular formula C11H24N4O2S2 and a molecular weight of 308.47 g/mol. Its IUPAC name is acetic acid;6-(methylcarbamothioylamino)hexyl carbamimidothioate.

Molecular Properties

Compound Nameacetic acid;6-(methylcarbamothioylamino)hexyl carbamimidothioate
PubChem CID173442898
Molecular FormulaC11H24N4O2S2
Molecular Weight308.47 g/mol
Exact Mass308.13
IUPAC Nameacetic acid;6-(methylcarbamothioylamino)hexyl carbamimidothioate
SMILESCC(=O)O.[H]/N=C(\N)SCCCCCCNC(=S)NC
InChIInChI=1S/C9H20N4S2.C2H4O2/c1-12-9(14)13-6-4-2-3-5-7-15-8(10)11;1-2(3)4/h2-7H2,1H3,(H3,10,11)(H2,12,13,14);1H3,(H,3,4)
InChIKeyMIBJTIVXZDPFDY-UHFFFAOYSA-N
XLogP1.36
TPSA111.23 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 51.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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

hexyl carbamimidothioate;thiourea;hydrobromide
CID 159769059
6-hydroxyhexyl carbamimidothioate
CID 15370310
3-carbamimidoylsulfanylpropanoic acid;thiourea
CID 175930492
2-carbamimidoylsulfanylethyl N-methylcarbamate
CID 39388413
1-dodecyl-3-methylthiourea
CID 5151745
1-(3-hydroxypropyl)-3-methylthiourea
CID 11116216
3-(methylcarbamothioylamino)propane-1-sulfonic acid
CID 121342410
6-(diaminomethylideneamino)hexyl carbamimidothioate;hydrobromide
CID 45263460
4-(dimethylamino)butyl carbamimidothioate;dihydrobromide
CID 24836319
2-carbamimidoylsulfanylethyl carbamimidothioate dibromide
CID 21236844
2-carbamimidamidoethyl carbamimidothioate;dihydrobromide
CID 176518669
4,4,4-trifluorobutyl carbamimidothioate
CID 87719509

Frequently Asked Questions

What is the IUPAC name of acetic acid;6-(methylcarbamothioylamino)hexyl carbamimidothioate?
The IUPAC name of acetic acid;6-(methylcarbamothioylamino)hexyl carbamimidothioate (CID 173442898) is acetic acid;6-(methylcarbamothioylamino)hexyl carbamimidothioate.
What is the SMILES notation for acetic acid;6-(methylcarbamothioylamino)hexyl carbamimidothioate?
The canonical SMILES for acetic acid;6-(methylcarbamothioylamino)hexyl carbamimidothioate is CC(=O)O.[H]/N=C(\N)SCCCCCCNC(=S)NC.
What is the InChIKey of acetic acid;6-(methylcarbamothioylamino)hexyl carbamimidothioate?
The InChIKey is MIBJTIVXZDPFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N4S2.C2H4O2/c1-12-9(14)13-6-4-2-3-5-7-15-8(10)11;1-2(3)4/h2-7H2,1H3,(H3,10,11)(H2,12,13,14);1H3,(H,3,4).
What are the key properties of acetic acid;6-(methylcarbamothioylamino)hexyl carbamimidothioate?
acetic acid;6-(methylcarbamothioylamino)hexyl carbamimidothioate has a molecular weight of 308.47 g/mol, XLogP of 1.36, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;6-(methylcarbamothioylamino)hexyl carbamimidothioate is sourced from PubChem (CID 173442898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).