1-[(1-amino-6-methylcyclohexa-2,4-dien-1-yl)amino]-2-methylpropane-2-thiol

C11H20N2S — CID 139788934

IUPAC1-[(1-amino-6-methylcyclohexa-2,4-dien-1-yl)amino]-2-methylpropane-2-thiol
SMILESCC1C=CC=CC1(N)NCC(C)(C)S
InChIInChI=1S/C11H20N2S/c1-9-6-4-5-7-11(9,12)13-8-10(2,3)14/h4-7,9,13-14H,8,12H2,1-3H3
InChIKeyPOBOXKFEUMQPJF-UHFFFAOYSA-N
MW212.36 g/mol
LogP1.70
Rot. Bonds3

About 1-[(1-amino-6-methylcyclohexa-2,4-dien-1-yl)amino]-2-methylpropane-2-thiol

1-[(1-amino-6-methylcyclohexa-2,4-dien-1-yl)amino]-2-methylpropane-2-thiol (PubChem CID 139788934) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is 1-[(1-amino-6-methylcyclohexa-2,4-dien-1-yl)amino]-2-methylpropane-2-thiol.

Molecular Properties

Compound Name1-[(1-amino-6-methylcyclohexa-2,4-dien-1-yl)amino]-2-methylpropane-2-thiol
PubChem CID139788934
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name1-[(1-amino-6-methylcyclohexa-2,4-dien-1-yl)amino]-2-methylpropane-2-thiol
SMILESCC1C=CC=CC1(N)NCC(C)(C)S
InChIInChI=1S/C11H20N2S/c1-9-6-4-5-7-11(9,12)13-8-10(2,3)14/h4-7,9,13-14H,8,12H2,1-3H3
InChIKeyPOBOXKFEUMQPJF-UHFFFAOYSA-N
XLogP1.70
TPSA38.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 1-[(1-amino-6-methylcyclohexa-2,4-dien-1-yl)amino]-2-methylpropane-2-thiol?
The IUPAC name of 1-[(1-amino-6-methylcyclohexa-2,4-dien-1-yl)amino]-2-methylpropane-2-thiol (CID 139788934) is 1-[(1-amino-6-methylcyclohexa-2,4-dien-1-yl)amino]-2-methylpropane-2-thiol.
What is the SMILES notation for 1-[(1-amino-6-methylcyclohexa-2,4-dien-1-yl)amino]-2-methylpropane-2-thiol?
The canonical SMILES for 1-[(1-amino-6-methylcyclohexa-2,4-dien-1-yl)amino]-2-methylpropane-2-thiol is CC1C=CC=CC1(N)NCC(C)(C)S.
What is the InChIKey of 1-[(1-amino-6-methylcyclohexa-2,4-dien-1-yl)amino]-2-methylpropane-2-thiol?
The InChIKey is POBOXKFEUMQPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c1-9-6-4-5-7-11(9,12)13-8-10(2,3)14/h4-7,9,13-14H,8,12H2,1-3H3.
What are the key properties of 1-[(1-amino-6-methylcyclohexa-2,4-dien-1-yl)amino]-2-methylpropane-2-thiol?
1-[(1-amino-6-methylcyclohexa-2,4-dien-1-yl)amino]-2-methylpropane-2-thiol has a molecular weight of 212.36 g/mol, XLogP of 1.70, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-amino-6-methylcyclohexa-2,4-dien-1-yl)amino]-2-methylpropane-2-thiol is sourced from PubChem (CID 139788934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).