5-[(4-aminoquinazolin-2-yl)methylsulfanyl]-N-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-amine

C18H15ClN6S2 — CID 27936052

IUPAC5-[(4-aminoquinazolin-2-yl)methylsulfanyl]-N-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-amine
SMILESCc1c(Cl)cccc1Nc1nnc(SCc2nc(N)c3ccccc3n2)s1
InChIInChI=1S/C18H15ClN6S2/c1-10-12(19)6-4-8-13(10)22-17-24-25-18(27-17)26-9-15-21-14-7-3-2-5-11(14)16(20)23-15/h2-8H,9H2,1H3,(H,22,24)(H2,20,21,23)
InChIKeyTYNRNHYMMPNURP-UHFFFAOYSA-N
MW414.95 g/mol
LogP5.06
Rot. Bonds5

About 5-[(4-aminoquinazolin-2-yl)methylsulfanyl]-N-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-amine

5-[(4-aminoquinazolin-2-yl)methylsulfanyl]-N-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 27936052) has the molecular formula C18H15ClN6S2 and a molecular weight of 414.95 g/mol. Its IUPAC name is 5-[(4-aminoquinazolin-2-yl)methylsulfanyl]-N-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(4-aminoquinazolin-2-yl)methylsulfanyl]-N-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-amine
PubChem CID27936052
Molecular FormulaC18H15ClN6S2
Molecular Weight414.95 g/mol
Exact Mass414.05
IUPAC Name5-[(4-aminoquinazolin-2-yl)methylsulfanyl]-N-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-amine
SMILESCc1c(Cl)cccc1Nc1nnc(SCc2nc(N)c3ccccc3n2)s1
InChIInChI=1S/C18H15ClN6S2/c1-10-12(19)6-4-8-13(10)22-17-24-25-18(27-17)26-9-15-21-14-7-3-2-5-11(14)16(20)23-15/h2-8H,9H2,1H3,(H,22,24)(H2,20,21,23)
InChIKeyTYNRNHYMMPNURP-UHFFFAOYSA-N
XLogP5.06
TPSA89.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.95
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-[(4-aminoquinazolin-2-yl)methylsulfanyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 27919031
N-[3-[[5-[(4-aminoquinazolin-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]amino]phenyl]acetamide
CID 55570214
N-(3-chloro-2-methylphenyl)-5-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 24649734
N-(3-chloro-2-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 35194249
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135432043
6-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 55476684
N-(3-chloro-2-methylphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754033
2-N,2-N-dimethyl-6-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 17496145
2-[[5-(3-chloro-2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 24519322
2-[(4-methylphenyl)sulfanylmethyl]quinazolin-4-amine
CID 27913615
7-chloro-N-(3-chloro-2-methylphenyl)-1,3-benzothiazol-2-amine
CID 43306599
5-[(4-chlorophenyl)methylsulfanyl]-N-(2-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 7754026

Frequently Asked Questions

What is the IUPAC name of 5-[(4-aminoquinazolin-2-yl)methylsulfanyl]-N-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(4-aminoquinazolin-2-yl)methylsulfanyl]-N-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-amine (CID 27936052) is 5-[(4-aminoquinazolin-2-yl)methylsulfanyl]-N-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(4-aminoquinazolin-2-yl)methylsulfanyl]-N-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(4-aminoquinazolin-2-yl)methylsulfanyl]-N-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-amine is Cc1c(Cl)cccc1Nc1nnc(SCc2nc(N)c3ccccc3n2)s1.
What is the InChIKey of 5-[(4-aminoquinazolin-2-yl)methylsulfanyl]-N-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is TYNRNHYMMPNURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6S2/c1-10-12(19)6-4-8-13(10)22-17-24-25-18(27-17)26-9-15-21-14-7-3-2-5-11(14)16(20)23-15/h2-8H,9H2,1H3,(H,22,24)(H2,20,21,23).
What are the key properties of 5-[(4-aminoquinazolin-2-yl)methylsulfanyl]-N-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-amine?
5-[(4-aminoquinazolin-2-yl)methylsulfanyl]-N-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 414.95 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-aminoquinazolin-2-yl)methylsulfanyl]-N-(3-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 27936052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).