4-methylpentyl N-(diaminomethylidene)carbamimidothioate

C8H18N4S — CID 83169745

IUPAC4-methylpentyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCCCC(C)C
InChIInChI=1S/C8H18N4S/c1-6(2)4-3-5-13-8(11)12-7(9)10/h6H,3-5H2,1-2H3,(H5,9,10,11,12)
InChIKeyDHQKQJQSMXACPZ-UHFFFAOYSA-N
MW202.33 g/mol
LogP1.36
Rot. Bonds4

About 4-methylpentyl N-(diaminomethylidene)carbamimidothioate

4-methylpentyl N-(diaminomethylidene)carbamimidothioate (PubChem CID 83169745) has the molecular formula C8H18N4S and a molecular weight of 202.33 g/mol. Its IUPAC name is 4-methylpentyl N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name4-methylpentyl N-(diaminomethylidene)carbamimidothioate
PubChem CID83169745
Molecular FormulaC8H18N4S
Molecular Weight202.33 g/mol
Exact Mass202.13
IUPAC Name4-methylpentyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCCCC(C)C
InChIInChI=1S/C8H18N4S/c1-6(2)4-3-5-13-8(11)12-7(9)10/h6H,3-5H2,1-2H3,(H5,9,10,11,12)
InChIKeyDHQKQJQSMXACPZ-UHFFFAOYSA-N
XLogP1.36
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.33
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of 4-methylpentyl N-(diaminomethylidene)carbamimidothioate (CID 83169745) is 4-methylpentyl N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for 4-methylpentyl N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for 4-methylpentyl N-(diaminomethylidene)carbamimidothioate is [H]/N=C(/N=C(N)N)SCCCC(C)C.
What is the InChIKey of 4-methylpentyl N-(diaminomethylidene)carbamimidothioate?
The InChIKey is DHQKQJQSMXACPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N4S/c1-6(2)4-3-5-13-8(11)12-7(9)10/h6H,3-5H2,1-2H3,(H5,9,10,11,12).
What are the key properties of 4-methylpentyl N-(diaminomethylidene)carbamimidothioate?
4-methylpentyl N-(diaminomethylidene)carbamimidothioate has a molecular weight of 202.33 g/mol, XLogP of 1.36, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83169745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).