4-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-phenylmethyl]phenol

C16H15N3OS — CID 107648394

IUPAC4-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-phenylmethyl]phenol
SMILESCc1nnc(NC(c2ccccc2)c2ccc(O)cc2)s1
InChIInChI=1S/C16H15N3OS/c1-11-18-19-16(21-11)17-15(12-5-3-2-4-6-12)13-7-9-14(20)10-8-13/h2-10,15,20H,1H3,(H,17,19)
InChIKeyQVNOOVLDVAEUQP-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.75
Rot. Bonds4

About 4-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-phenylmethyl]phenol

4-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-phenylmethyl]phenol (PubChem CID 107648394) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-phenylmethyl]phenol.

Molecular Properties

Compound Name4-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-phenylmethyl]phenol
PubChem CID107648394
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name4-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-phenylmethyl]phenol
SMILESCc1nnc(NC(c2ccccc2)c2ccc(O)cc2)s1
InChIInChI=1S/C16H15N3OS/c1-11-18-19-16(21-11)17-15(12-5-3-2-4-6-12)13-7-9-14(20)10-8-13/h2-10,15,20H,1H3,(H,17,19)
InChIKeyQVNOOVLDVAEUQP-UHFFFAOYSA-N
XLogP3.75
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-phenylethanol
CID 64982613
1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[phenyl(pyridin-4-yl)methyl]urea
CID 60565291
N-(5-methyl-1,3,4-thiadiazol-2-yl)-N'-[(1S)-1-phenylethyl]oxamide
CID 9402765
5-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]-1,3,4-thiadiazol-2-amine
CID 113240474
N-[(4-hydroxyphenyl)-phenylmethyl]benzamide
CID 135070955
N-[1-(4-fluorophenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine
CID 64982704
N-[1-(3-chlorophenyl)ethyl]-5-methyl-1,3,4-thiadiazol-2-amine
CID 64982748
4-[[(4-hydroxyphenyl)-phenylmethyl]amino]benzonitrile
CID 43826622
N-[1-(3,4-dichlorophenyl)propyl]-5-methyl-1,3,4-thiadiazol-2-amine
CID 107648399
(2S)-3-methoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenylpropanamide
CID 129199722
N-[3-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]phenyl]acetamide
CID 65209214
ethyl (3S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-phenylpropanoate
CID 94782815

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-phenylmethyl]phenol?
The IUPAC name of 4-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-phenylmethyl]phenol (CID 107648394) is 4-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-phenylmethyl]phenol.
What is the SMILES notation for 4-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-phenylmethyl]phenol?
The canonical SMILES for 4-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-phenylmethyl]phenol is Cc1nnc(NC(c2ccccc2)c2ccc(O)cc2)s1.
What is the InChIKey of 4-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-phenylmethyl]phenol?
The InChIKey is QVNOOVLDVAEUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-11-18-19-16(21-11)17-15(12-5-3-2-4-6-12)13-7-9-14(20)10-8-13/h2-10,15,20H,1H3,(H,17,19).
What are the key properties of 4-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-phenylmethyl]phenol?
4-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-phenylmethyl]phenol has a molecular weight of 297.38 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-phenylmethyl]phenol is sourced from PubChem (CID 107648394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).