[2-(butylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate

C8H17N5OS — CID 83082505

IUPAC[2-(butylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCC(=O)NCCCC
InChIInChI=1S/C8H17N5OS/c1-2-3-4-12-6(14)5-15-8(11)13-7(9)10/h2-5H2,1H3,(H,12,14)(H5,9,10,11,13)
InChIKeyRZHBJXFHYKGNML-UHFFFAOYSA-N
MW231.32 g/mol
LogP-0.16
Rot. Bonds5

About [2-(butylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate

[2-(butylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate (PubChem CID 83082505) has the molecular formula C8H17N5OS and a molecular weight of 231.32 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
PubChem CID83082505
Molecular FormulaC8H17N5OS
Molecular Weight231.32 g/mol
Exact Mass231.12
IUPAC Name[2-(butylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCC(=O)NCCCC
InChIInChI=1S/C8H17N5OS/c1-2-3-4-12-6(14)5-15-8(11)13-7(9)10/h2-5H2,1H3,(H,12,14)(H5,9,10,11,13)
InChIKeyRZHBJXFHYKGNML-UHFFFAOYSA-N
XLogP-0.16
TPSA117.35 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 5-0.16
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'}

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Related Compounds

methyl 4-[N-(1-aminoethylidene)carbamimidoyl]sulfanyl-3-oxobutanoate
CID 163676337
[2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
CID 83083300
N-butyl-2-(pent-3-ynylamino)acetamide
CID 116643713
[1-(2-methoxyethylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate
CID 83082650
N-butyl-2-methylsulfanylacetamide;ethane;molecular hydrogen
CID 153333339
N'-butylbutanediamide
CID 12550556
[1-(3-methylbutylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate
CID 83082512
2-(diaminomethylideneamino)-N-octylacetamide
CID 126489035
N-butyl-2-octylsulfanylacetamide
CID 4583267
N-butyl-2-(carbamoylamino)acetamide;propane
CID 142017204
2-[(2-bromoacetyl)amino]-N-butylacetamide
CID 82110073
(3-butyl-1,2,4-oxadiazol-5-yl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83083506

Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of [2-(butylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate (CID 83082505) is [2-(butylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for [2-(butylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate is [H]/N=C(/N=C(N)N)SCC(=O)NCCCC.
What is the InChIKey of [2-(butylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
The InChIKey is RZHBJXFHYKGNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N5OS/c1-2-3-4-12-6(14)5-15-8(11)13-7(9)10/h2-5H2,1H3,(H,12,14)(H5,9,10,11,13).
What are the key properties of [2-(butylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
[2-(butylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate has a molecular weight of 231.32 g/mol, XLogP of -0.16, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83082505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).