[2-[di(propan-2-yl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate

C10H21N5OS — CID 83082586

IUPAC[2-[di(propan-2-yl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C10H21N5OS/c1-6(2)15(7(3)4)8(16)5-17-10(13)14-9(11)12/h6-7H,5H2,1-4H3,(H5,11,12,13,14)
InChIKeyMGXSJIVMSNCFRC-UHFFFAOYSA-N
MW259.38 g/mol
LogP0.57
Rot. Bonds4

About [2-[di(propan-2-yl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate

[2-[di(propan-2-yl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate (PubChem CID 83082586) has the molecular formula C10H21N5OS and a molecular weight of 259.38 g/mol. Its IUPAC name is [2-[di(propan-2-yl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name[2-[di(propan-2-yl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
PubChem CID83082586
Molecular FormulaC10H21N5OS
Molecular Weight259.38 g/mol
Exact Mass259.15
IUPAC Name[2-[di(propan-2-yl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCC(=O)N(C(C)C)C(C)C
InChIInChI=1S/C10H21N5OS/c1-6(2)15(7(3)4)8(16)5-17-10(13)14-9(11)12/h6-7H,5H2,1-4H3,(H5,11,12,13,14)
InChIKeyMGXSJIVMSNCFRC-UHFFFAOYSA-N
XLogP0.57
TPSA108.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 50.57
H-Bond Donors ≤ 53
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 [2-[di(propan-2-yl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate (CID 83082586) is [2-[di(propan-2-yl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for [2-[di(propan-2-yl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for [2-[di(propan-2-yl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate is [H]/N=C(\N=C(N)N)SCC(=O)N(C(C)C)C(C)C.
What is the InChIKey of [2-[di(propan-2-yl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
The InChIKey is MGXSJIVMSNCFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N5OS/c1-6(2)15(7(3)4)8(16)5-17-10(13)14-9(11)12/h6-7H,5H2,1-4H3,(H5,11,12,13,14).
What are the key properties of [2-[di(propan-2-yl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
[2-[di(propan-2-yl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate has a molecular weight of 259.38 g/mol, XLogP of 0.57, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[di(propan-2-yl)amino]-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83082586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).