4,5-diamino-2-methyl-3-[(propan-2-ylamino)methyl]pentane-2-thiol

C10H25N3S — CID 54235771

IUPAC4,5-diamino-2-methyl-3-[(propan-2-ylamino)methyl]pentane-2-thiol
SMILESCC(C)NCC(C(N)CN)C(C)(C)S
InChIInChI=1S/C10H25N3S/c1-7(2)13-6-8(9(12)5-11)10(3,4)14/h7-9,13-14H,5-6,11-12H2,1-4H3
InChIKeyQMLYBIWKTUCEFI-UHFFFAOYSA-N
MW219.40 g/mol
LogP0.60
Rot. Bonds6

About 4,5-diamino-2-methyl-3-[(propan-2-ylamino)methyl]pentane-2-thiol

4,5-diamino-2-methyl-3-[(propan-2-ylamino)methyl]pentane-2-thiol (PubChem CID 54235771) has the molecular formula C10H25N3S and a molecular weight of 219.40 g/mol. Its IUPAC name is 4,5-diamino-2-methyl-3-[(propan-2-ylamino)methyl]pentane-2-thiol.

Molecular Properties

Compound Name4,5-diamino-2-methyl-3-[(propan-2-ylamino)methyl]pentane-2-thiol
PubChem CID54235771
Molecular FormulaC10H25N3S
Molecular Weight219.40 g/mol
Exact Mass219.18
IUPAC Name4,5-diamino-2-methyl-3-[(propan-2-ylamino)methyl]pentane-2-thiol
SMILESCC(C)NCC(C(N)CN)C(C)(C)S
InChIInChI=1S/C10H25N3S/c1-7(2)13-6-8(9(12)5-11)10(3,4)14/h7-9,13-14H,5-6,11-12H2,1-4H3
InChIKeyQMLYBIWKTUCEFI-UHFFFAOYSA-N
XLogP0.60
TPSA64.07 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.40
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-diamino-2-methyl-3-[(propan-2-ylamino)methyl]pentane-2-thiol?
The IUPAC name of 4,5-diamino-2-methyl-3-[(propan-2-ylamino)methyl]pentane-2-thiol (CID 54235771) is 4,5-diamino-2-methyl-3-[(propan-2-ylamino)methyl]pentane-2-thiol.
What is the SMILES notation for 4,5-diamino-2-methyl-3-[(propan-2-ylamino)methyl]pentane-2-thiol?
The canonical SMILES for 4,5-diamino-2-methyl-3-[(propan-2-ylamino)methyl]pentane-2-thiol is CC(C)NCC(C(N)CN)C(C)(C)S.
What is the InChIKey of 4,5-diamino-2-methyl-3-[(propan-2-ylamino)methyl]pentane-2-thiol?
The InChIKey is QMLYBIWKTUCEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H25N3S/c1-7(2)13-6-8(9(12)5-11)10(3,4)14/h7-9,13-14H,5-6,11-12H2,1-4H3.
What are the key properties of 4,5-diamino-2-methyl-3-[(propan-2-ylamino)methyl]pentane-2-thiol?
4,5-diamino-2-methyl-3-[(propan-2-ylamino)methyl]pentane-2-thiol has a molecular weight of 219.40 g/mol, XLogP of 0.60, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diamino-2-methyl-3-[(propan-2-ylamino)methyl]pentane-2-thiol is sourced from PubChem (CID 54235771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).