3-(2-aminoethylamino)-2-methyl-4-(propan-2-ylamino)butane-2-thiol

C10H25N3S — CID 88634067

IUPAC3-(2-aminoethylamino)-2-methyl-4-(propan-2-ylamino)butane-2-thiol
SMILESCC(C)NCC(NCCN)C(C)(C)S
InChIInChI=1S/C10H25N3S/c1-8(2)13-7-9(10(3,4)14)12-6-5-11/h8-9,12-14H,5-7,11H2,1-4H3
InChIKeyVXWICWLAJDNKKO-UHFFFAOYSA-N
MW219.40 g/mol
LogP0.61
Rot. Bonds7

About 3-(2-aminoethylamino)-2-methyl-4-(propan-2-ylamino)butane-2-thiol

3-(2-aminoethylamino)-2-methyl-4-(propan-2-ylamino)butane-2-thiol (PubChem CID 88634067) has the molecular formula C10H25N3S and a molecular weight of 219.40 g/mol. Its IUPAC name is 3-(2-aminoethylamino)-2-methyl-4-(propan-2-ylamino)butane-2-thiol.

Molecular Properties

Compound Name3-(2-aminoethylamino)-2-methyl-4-(propan-2-ylamino)butane-2-thiol
PubChem CID88634067
Molecular FormulaC10H25N3S
Molecular Weight219.40 g/mol
Exact Mass219.18
IUPAC Name3-(2-aminoethylamino)-2-methyl-4-(propan-2-ylamino)butane-2-thiol
SMILESCC(C)NCC(NCCN)C(C)(C)S
InChIInChI=1S/C10H25N3S/c1-8(2)13-7-9(10(3,4)14)12-6-5-11/h8-9,12-14H,5-7,11H2,1-4H3
InChIKeyVXWICWLAJDNKKO-UHFFFAOYSA-N
XLogP0.61
TPSA50.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.40
LogP ≤ 50.61
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 3-(2-aminoethylamino)-2-methyl-4-(propan-2-ylamino)butane-2-thiol?
The IUPAC name of 3-(2-aminoethylamino)-2-methyl-4-(propan-2-ylamino)butane-2-thiol (CID 88634067) is 3-(2-aminoethylamino)-2-methyl-4-(propan-2-ylamino)butane-2-thiol.
What is the SMILES notation for 3-(2-aminoethylamino)-2-methyl-4-(propan-2-ylamino)butane-2-thiol?
The canonical SMILES for 3-(2-aminoethylamino)-2-methyl-4-(propan-2-ylamino)butane-2-thiol is CC(C)NCC(NCCN)C(C)(C)S.
What is the InChIKey of 3-(2-aminoethylamino)-2-methyl-4-(propan-2-ylamino)butane-2-thiol?
The InChIKey is VXWICWLAJDNKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H25N3S/c1-8(2)13-7-9(10(3,4)14)12-6-5-11/h8-9,12-14H,5-7,11H2,1-4H3.
What are the key properties of 3-(2-aminoethylamino)-2-methyl-4-(propan-2-ylamino)butane-2-thiol?
3-(2-aminoethylamino)-2-methyl-4-(propan-2-ylamino)butane-2-thiol has a molecular weight of 219.40 g/mol, XLogP of 0.61, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethylamino)-2-methyl-4-(propan-2-ylamino)butane-2-thiol is sourced from PubChem (CID 88634067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).