1,2-bis[(2-aminophenyl)sulfanyl]-6-tert-butyl-2-methylcyclohexa-3,5-diene-1,3-diamine

C23H30N4S2 — CID 159227032

IUPAC1,2-bis[(2-aminophenyl)sulfanyl]-6-tert-butyl-2-methylcyclohexa-3,5-diene-1,3-diamine
SMILESCC(C)(C)C1=CC=C(N)C(C)(Sc2ccccc2N)C1(N)Sc1ccccc1N
InChIInChI=1S/C23H30N4S2/c1-21(2,3)19-13-14-20(26)22(4,28-17-11-7-5-9-15(17)24)23(19,27)29-18-12-8-6-10-16(18)25/h5-14H,24-27H2,1-4H3
InChIKeyKSKNGKHCAFTAFQ-UHFFFAOYSA-N
MW426.66 g/mol
LogP4.98
Rot. Bonds4

About 1,2-bis[(2-aminophenyl)sulfanyl]-6-tert-butyl-2-methylcyclohexa-3,5-diene-1,3-diamine

1,2-bis[(2-aminophenyl)sulfanyl]-6-tert-butyl-2-methylcyclohexa-3,5-diene-1,3-diamine (PubChem CID 159227032) has the molecular formula C23H30N4S2 and a molecular weight of 426.66 g/mol. Its IUPAC name is 1,2-bis[(2-aminophenyl)sulfanyl]-6-tert-butyl-2-methylcyclohexa-3,5-diene-1,3-diamine.

Molecular Properties

Compound Name1,2-bis[(2-aminophenyl)sulfanyl]-6-tert-butyl-2-methylcyclohexa-3,5-diene-1,3-diamine
PubChem CID159227032
Molecular FormulaC23H30N4S2
Molecular Weight426.66 g/mol
Exact Mass426.19
IUPAC Name1,2-bis[(2-aminophenyl)sulfanyl]-6-tert-butyl-2-methylcyclohexa-3,5-diene-1,3-diamine
SMILESCC(C)(C)C1=CC=C(N)C(C)(Sc2ccccc2N)C1(N)Sc1ccccc1N
InChIInChI=1S/C23H30N4S2/c1-21(2,3)19-13-14-20(26)22(4,28-17-11-7-5-9-15(17)24)23(19,27)29-18-12-8-6-10-16(18)25/h5-14H,24-27H2,1-4H3
InChIKeyKSKNGKHCAFTAFQ-UHFFFAOYSA-N
XLogP4.98
TPSA104.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.66
LogP ≤ 54.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1-amino-2-methylpropan-2-yl)sulfanylaniline
CID 82505671
2-[(2-aminophenyl)disulfanyl]aniline;hydrochloride
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4-(2-aminophenyl)sulfanyl-2-methylbutan-2-ol
CID 79356210
2-tert-butylaniline
CID 159041627
2-(trideuteriomethylsulfanyl)aniline
CID 164667459
ethane;2-propylsulfanylaniline
CID 143337712
3-tert-butyl-2-propan-2-ylaniline
CID 59734465
2-[[3,5-bis[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline
CID 11341583
2-aminobenzenethiolate
CID 3451417
2-[2-[4-[2-(2-aminophenyl)propan-2-yl]phenyl]propan-2-yl]aniline
CID 18997970
4-tert-butyl-2-fluoroaniline
CID 10464690
2-(2-aminophenyl)sulfanyl-N-(3,3-dimethylbutan-2-yl)ethanesulfonamide
CID 104827317

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[(2-aminophenyl)sulfanyl]-6-tert-butyl-2-methylcyclohexa-3,5-diene-1,3-diamine?
The IUPAC name of 1,2-bis[(2-aminophenyl)sulfanyl]-6-tert-butyl-2-methylcyclohexa-3,5-diene-1,3-diamine (CID 159227032) is 1,2-bis[(2-aminophenyl)sulfanyl]-6-tert-butyl-2-methylcyclohexa-3,5-diene-1,3-diamine.
What is the SMILES notation for 1,2-bis[(2-aminophenyl)sulfanyl]-6-tert-butyl-2-methylcyclohexa-3,5-diene-1,3-diamine?
The canonical SMILES for 1,2-bis[(2-aminophenyl)sulfanyl]-6-tert-butyl-2-methylcyclohexa-3,5-diene-1,3-diamine is CC(C)(C)C1=CC=C(N)C(C)(Sc2ccccc2N)C1(N)Sc1ccccc1N.
What is the InChIKey of 1,2-bis[(2-aminophenyl)sulfanyl]-6-tert-butyl-2-methylcyclohexa-3,5-diene-1,3-diamine?
The InChIKey is KSKNGKHCAFTAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4S2/c1-21(2,3)19-13-14-20(26)22(4,28-17-11-7-5-9-15(17)24)23(19,27)29-18-12-8-6-10-16(18)25/h5-14H,24-27H2,1-4H3.
What are the key properties of 1,2-bis[(2-aminophenyl)sulfanyl]-6-tert-butyl-2-methylcyclohexa-3,5-diene-1,3-diamine?
1,2-bis[(2-aminophenyl)sulfanyl]-6-tert-butyl-2-methylcyclohexa-3,5-diene-1,3-diamine has a molecular weight of 426.66 g/mol, XLogP of 4.98, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[(2-aminophenyl)sulfanyl]-6-tert-butyl-2-methylcyclohexa-3,5-diene-1,3-diamine is sourced from PubChem (CID 159227032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).