[bis(aminomethyl)amino]methanethiol

C3H11N3S — CID 87063631

IUPAC[bis(aminomethyl)amino]methanethiol
SMILESNCN(CN)CS
InChIInChI=1S/C3H11N3S/c4-1-6(2-5)3-7/h7H,1-5H2
InChIKeyRHBKTXXOTZAJKK-UHFFFAOYSA-N
MW121.21 g/mol
LogP-0.99
Rot. Bonds3

About [bis(aminomethyl)amino]methanethiol

[bis(aminomethyl)amino]methanethiol (PubChem CID 87063631) has the molecular formula C3H11N3S and a molecular weight of 121.21 g/mol. Its IUPAC name is [bis(aminomethyl)amino]methanethiol.

Molecular Properties

Compound Name[bis(aminomethyl)amino]methanethiol
PubChem CID87063631
Molecular FormulaC3H11N3S
Molecular Weight121.21 g/mol
Exact Mass121.07
IUPAC Name[bis(aminomethyl)amino]methanethiol
SMILESNCN(CN)CS
InChIInChI=1S/C3H11N3S/c4-1-6(2-5)3-7/h7H,1-5H2
InChIKeyRHBKTXXOTZAJKK-UHFFFAOYSA-N
XLogP-0.99
TPSA55.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.21
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [bis(aminomethyl)amino]methanethiol?
The IUPAC name of [bis(aminomethyl)amino]methanethiol (CID 87063631) is [bis(aminomethyl)amino]methanethiol.
What is the SMILES notation for [bis(aminomethyl)amino]methanethiol?
The canonical SMILES for [bis(aminomethyl)amino]methanethiol is NCN(CN)CS.
What is the InChIKey of [bis(aminomethyl)amino]methanethiol?
The InChIKey is RHBKTXXOTZAJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H11N3S/c4-1-6(2-5)3-7/h7H,1-5H2.
What are the key properties of [bis(aminomethyl)amino]methanethiol?
[bis(aminomethyl)amino]methanethiol has a molecular weight of 121.21 g/mol, XLogP of -0.99, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(aminomethyl)amino]methanethiol is sourced from PubChem (CID 87063631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).