4-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)benzene-1,2-diol

C15H19N3O2S — CID 135856793

IUPAC4-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)benzene-1,2-diol
SMILESCn1nc(-c2ccc(O)c(O)c2)s/c1=N\C1CCCCC1
InChIInChI=1S/C15H19N3O2S/c1-18-15(16-11-5-3-2-4-6-11)21-14(17-18)10-7-8-12(19)13(20)9-10/h7-9,11,19-20H,2-6H2,1H3/b16-15-
InChIKeySMLSCBYVKRXOCN-NXVVXOECSA-N
MW305.40 g/mol
LogP2.79
Rot. Bonds2

About 4-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)benzene-1,2-diol

4-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)benzene-1,2-diol (PubChem CID 135856793) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 4-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)benzene-1,2-diol
PubChem CID135856793
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name4-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)benzene-1,2-diol
SMILESCn1nc(-c2ccc(O)c(O)c2)s/c1=N\C1CCCCC1
InChIInChI=1S/C15H19N3O2S/c1-18-15(16-11-5-3-2-4-6-11)21-14(17-18)10-7-8-12(19)13(20)9-10/h7-9,11,19-20H,2-6H2,1H3/b16-15-
InChIKeySMLSCBYVKRXOCN-NXVVXOECSA-N
XLogP2.79
TPSA70.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-(4-methyl-2-prop-2-enylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol
CID 135520037
5-{5-[(Z)-Cyclohexylimino]-4-methyl-4,5-dihydro-[1,3,4]thiadiazol-2-yl}-2-methoxy-benzene-1,3-diol
CID 6918641
3-{5-[(Z)-Cyclohexylimino]-4-methyl-4,5-dihydro-[1,3,4]thiadiazol-2-yl}-phenol
CID 9857161
4-{5-[(Z)-Cyclohexylimino]-4-methyl-4,5-dihydro-[1,3,4]thiadiazol-2-yl}-phenol
CID 135856791
5-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
CID 136229638
2-{5-[(Z)-Cyclohexylimino]-4-methyl-4,5-dihydro-[1,3,4]thiadiazol-2-yl}-phenol
CID 135856794
4-[(E)-(2-cyclohexylimino-4,5-dimethyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2,3-triol
CID 136229618
4-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol
CID 136229636
4-[(E)-(4-tert-butyl-2-cyclohexylimino-1,3-thiazol-3-yl)iminomethyl]benzene-1,2-diol
CID 136229639
4-[(E)-(4-tert-butyl-2-cyclohexylimino-1,3-thiazol-3-yl)iminomethyl]-5-fluorobenzene-1,2-diol
CID 136229643
4-[(E)-(2-cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-5-fluorobenzene-1,2-diol
CID 136272904
4-[(2-Cyclohexylimino-4-methyl-1,3-thiazol-3-yl)iminomethyl]-5-fluorobenzene-1,2-diol
CID 137068096

Frequently Asked Questions

What is the IUPAC name of 4-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)benzene-1,2-diol?
The IUPAC name of 4-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)benzene-1,2-diol (CID 135856793) is 4-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)benzene-1,2-diol.
What is the SMILES notation for 4-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)benzene-1,2-diol?
The canonical SMILES for 4-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)benzene-1,2-diol is Cn1nc(-c2ccc(O)c(O)c2)s/c1=N\C1CCCCC1.
What is the InChIKey of 4-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)benzene-1,2-diol?
The InChIKey is SMLSCBYVKRXOCN-NXVVXOECSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-18-15(16-11-5-3-2-4-6-11)21-14(17-18)10-7-8-12(19)13(20)9-10/h7-9,11,19-20H,2-6H2,1H3/b16-15-.
What are the key properties of 4-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)benzene-1,2-diol?
4-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)benzene-1,2-diol has a molecular weight of 305.40 g/mol, XLogP of 2.79, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyclohexylimino-4-methyl-1,3,4-thiadiazol-2-yl)benzene-1,2-diol is sourced from PubChem (CID 135856793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).