[1-(3-methylbutylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate

C10H21N5OS — CID 83082512

IUPAC[1-(3-methylbutylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SC(C)C(=O)NCCC(C)C
InChIInChI=1S/C10H21N5OS/c1-6(2)4-5-14-8(16)7(3)17-10(13)15-9(11)12/h6-7H,4-5H2,1-3H3,(H,14,16)(H5,11,12,13,15)
InChIKeyVTMBZMMOXJLJBN-UHFFFAOYSA-N
MW259.38 g/mol
LogP0.48
Rot. Bonds5

About [1-(3-methylbutylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate

[1-(3-methylbutylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate (PubChem CID 83082512) has the molecular formula C10H21N5OS and a molecular weight of 259.38 g/mol. Its IUPAC name is [1-(3-methylbutylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name[1-(3-methylbutylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate
PubChem CID83082512
Molecular FormulaC10H21N5OS
Molecular Weight259.38 g/mol
Exact Mass259.15
IUPAC Name[1-(3-methylbutylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SC(C)C(=O)NCCC(C)C
InChIInChI=1S/C10H21N5OS/c1-6(2)4-5-14-8(16)7(3)17-10(13)15-9(11)12/h6-7H,4-5H2,1-3H3,(H,14,16)(H5,11,12,13,15)
InChIKeyVTMBZMMOXJLJBN-UHFFFAOYSA-N
XLogP0.48
TPSA117.35 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(3-methylbutylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of [1-(3-methylbutylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate (CID 83082512) is [1-(3-methylbutylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for [1-(3-methylbutylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for [1-(3-methylbutylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate is [H]/N=C(\N=C(N)N)SC(C)C(=O)NCCC(C)C.
What is the InChIKey of [1-(3-methylbutylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate?
The InChIKey is VTMBZMMOXJLJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N5OS/c1-6(2)4-5-14-8(16)7(3)17-10(13)15-9(11)12/h6-7H,4-5H2,1-3H3,(H,14,16)(H5,11,12,13,15).
What are the key properties of [1-(3-methylbutylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate?
[1-(3-methylbutylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate has a molecular weight of 259.38 g/mol, XLogP of 0.48, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylbutylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83082512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).