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

C10H18N2S — CID 19914268

IUPAC1-[(1-aminocyclohexa-2,4-dien-1-yl)amino]-2-methylpropane-2-thiol
SMILESCC(C)(S)CNC1(N)C=CC=CC1
InChIInChI=1S/C10H18N2S/c1-9(2,13)8-12-10(11)6-4-3-5-7-10/h3-6,12-13H,7-8,11H2,1-2H3
InChIKeyJDPPBGNQVDTNHI-UHFFFAOYSA-N
MW198.34 g/mol
LogP1.46
Rot. Bonds3

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

1-[(1-aminocyclohexa-2,4-dien-1-yl)amino]-2-methylpropane-2-thiol (PubChem CID 19914268) has the molecular formula C10H18N2S and a molecular weight of 198.34 g/mol. Its IUPAC name is 1-[(1-aminocyclohexa-2,4-dien-1-yl)amino]-2-methylpropane-2-thiol.

Molecular Properties

Compound Name1-[(1-aminocyclohexa-2,4-dien-1-yl)amino]-2-methylpropane-2-thiol
PubChem CID19914268
Molecular FormulaC10H18N2S
Molecular Weight198.34 g/mol
Exact Mass198.12
IUPAC Name1-[(1-aminocyclohexa-2,4-dien-1-yl)amino]-2-methylpropane-2-thiol
SMILESCC(C)(S)CNC1(N)C=CC=CC1
InChIInChI=1S/C10H18N2S/c1-9(2,13)8-12-10(11)6-4-3-5-7-10/h3-6,12-13H,7-8,11H2,1-2H3
InChIKeyJDPPBGNQVDTNHI-UHFFFAOYSA-N
XLogP1.46
TPSA38.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.34
LogP ≤ 51.46
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-aminocyclohexa-2,4-dien-1-yl)amino]-2-methylpropane-2-thiol?
The IUPAC name of 1-[(1-aminocyclohexa-2,4-dien-1-yl)amino]-2-methylpropane-2-thiol (CID 19914268) is 1-[(1-aminocyclohexa-2,4-dien-1-yl)amino]-2-methylpropane-2-thiol.
What is the SMILES notation for 1-[(1-aminocyclohexa-2,4-dien-1-yl)amino]-2-methylpropane-2-thiol?
The canonical SMILES for 1-[(1-aminocyclohexa-2,4-dien-1-yl)amino]-2-methylpropane-2-thiol is CC(C)(S)CNC1(N)C=CC=CC1.
What is the InChIKey of 1-[(1-aminocyclohexa-2,4-dien-1-yl)amino]-2-methylpropane-2-thiol?
The InChIKey is JDPPBGNQVDTNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S/c1-9(2,13)8-12-10(11)6-4-3-5-7-10/h3-6,12-13H,7-8,11H2,1-2H3.
What are the key properties of 1-[(1-aminocyclohexa-2,4-dien-1-yl)amino]-2-methylpropane-2-thiol?
1-[(1-aminocyclohexa-2,4-dien-1-yl)amino]-2-methylpropane-2-thiol has a molecular weight of 198.34 g/mol, XLogP of 1.46, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-aminocyclohexa-2,4-dien-1-yl)amino]-2-methylpropane-2-thiol is sourced from PubChem (CID 19914268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).