4-N-methylbenzene-1,4-diamine;4-methylbenzenethiol

C14H18N2S — CID 142806771

IUPAC4-N-methylbenzene-1,4-diamine;4-methylbenzenethiol
SMILESCNc1ccc(N)cc1.Cc1ccc(S)cc1
InChIInChI=1S/C7H10N2.C7H8S/c1-9-7-4-2-6(8)3-5-7;1-6-2-4-7(8)5-3-6/h2-5,9H,8H2,1H3;2-5,8H,1H3
InChIKeyXFFCTPSYOBODQZ-UHFFFAOYSA-N
MW246.38 g/mol
LogP3.59
Rot. Bonds1

About 4-N-methylbenzene-1,4-diamine;4-methylbenzenethiol

4-N-methylbenzene-1,4-diamine;4-methylbenzenethiol (PubChem CID 142806771) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 4-N-methylbenzene-1,4-diamine;4-methylbenzenethiol.

Molecular Properties

Compound Name4-N-methylbenzene-1,4-diamine;4-methylbenzenethiol
PubChem CID142806771
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name4-N-methylbenzene-1,4-diamine;4-methylbenzenethiol
SMILESCNc1ccc(N)cc1.Cc1ccc(S)cc1
InChIInChI=1S/C7H10N2.C7H8S/c1-9-7-4-2-6(8)3-5-7;1-6-2-4-7(8)5-3-6/h2-5,9H,8H2,1H3;2-5,8H,1H3
InChIKeyXFFCTPSYOBODQZ-UHFFFAOYSA-N
XLogP3.59
TPSA38.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N,4-dimethylaniline;methane
CID 159702289
N,4-dimethylaniline;ethane
CID 90758225
4-aminobenzenethiol
CID 159011943
4-methylaniline;trihydrofluoride
CID 70169513
4-methylaniline trifluoride
CID 22627679
methane;1-N-methyl-4-N-[4-[4-(4-methylanilino)anilino]phenyl]benzene-1,4-diamine
CID 143782226
ethane;1-N-methyl-4-N-(4-methylphenyl)benzene-1,4-diamine
CID 91075726
CID 173375065
CID 173375065
bis(4-aminobenzenethiol);benzene
CID 159139687
N,4-dimethylaniline;ethene;formaldehyde;molecular hydrogen
CID 143733495
4-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]benzene-1,4-diamine
CID 22013282
4-[4-(methylamino)phenyl]sulfonylaniline
CID 504062

Frequently Asked Questions

What is the IUPAC name of 4-N-methylbenzene-1,4-diamine;4-methylbenzenethiol?
The IUPAC name of 4-N-methylbenzene-1,4-diamine;4-methylbenzenethiol (CID 142806771) is 4-N-methylbenzene-1,4-diamine;4-methylbenzenethiol.
What is the SMILES notation for 4-N-methylbenzene-1,4-diamine;4-methylbenzenethiol?
The canonical SMILES for 4-N-methylbenzene-1,4-diamine;4-methylbenzenethiol is CNc1ccc(N)cc1.Cc1ccc(S)cc1.
What is the InChIKey of 4-N-methylbenzene-1,4-diamine;4-methylbenzenethiol?
The InChIKey is XFFCTPSYOBODQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2.C7H8S/c1-9-7-4-2-6(8)3-5-7;1-6-2-4-7(8)5-3-6/h2-5,9H,8H2,1H3;2-5,8H,1H3.
What are the key properties of 4-N-methylbenzene-1,4-diamine;4-methylbenzenethiol?
4-N-methylbenzene-1,4-diamine;4-methylbenzenethiol has a molecular weight of 246.38 g/mol, XLogP of 3.59, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methylbenzene-1,4-diamine;4-methylbenzenethiol is sourced from PubChem (CID 142806771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).