5-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine

C16H18N4S3 — CID 38867811

IUPAC5-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine
SMILESCC(C)Nc1nnc(SCc2csc(Cc3ccccc3)n2)s1
InChIInChI=1S/C16H18N4S3/c1-11(2)17-15-19-20-16(23-15)22-10-13-9-21-14(18-13)8-12-6-4-3-5-7-12/h3-7,9,11H,8,10H2,1-2H3,(H,17,19)
InChIKeyPNBYBNTXIRIMIU-UHFFFAOYSA-N
MW362.55 g/mol
LogP4.70
Rot. Bonds7

About 5-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine

5-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine (PubChem CID 38867811) has the molecular formula C16H18N4S3 and a molecular weight of 362.55 g/mol. Its IUPAC name is 5-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine
PubChem CID38867811
Molecular FormulaC16H18N4S3
Molecular Weight362.55 g/mol
Exact Mass362.07
IUPAC Name5-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine
SMILESCC(C)Nc1nnc(SCc2csc(Cc3ccccc3)n2)s1
InChIInChI=1S/C16H18N4S3/c1-11(2)17-15-19-20-16(23-15)22-10-13-9-21-14(18-13)8-12-6-4-3-5-7-12/h3-7,9,11H,8,10H2,1-2H3,(H,17,19)
InChIKeyPNBYBNTXIRIMIU-UHFFFAOYSA-N
XLogP4.70
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.55
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(2-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 38869354
5-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine
CID 16594198
5-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-N-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-amine
CID 2388230
5-[(3-methoxyphenyl)methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine
CID 17445210
(2-benzyl-1,3-thiazol-4-yl)methanethiol
CID 39099745
2-benzyl-4-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazole
CID 38870013
5-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine
CID 9442192
5-[[2-[(1R)-1-methoxyethyl]-1,3-thiazol-4-yl]methylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 124609482
5-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 18269339
5-[(6-methoxy-2-pyridinyl)methylsulfanyl]-N-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 119041712
N-(3-phenylpropyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2501953
5-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-N-prop-2-enyl-1,3,4-thiadiazol-2-amine
CID 18165695

Frequently Asked Questions

What is the IUPAC name of 5-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine (CID 38867811) is 5-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine is CC(C)Nc1nnc(SCc2csc(Cc3ccccc3)n2)s1.
What is the InChIKey of 5-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine?
The InChIKey is PNBYBNTXIRIMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S3/c1-11(2)17-15-19-20-16(23-15)22-10-13-9-21-14(18-13)8-12-6-4-3-5-7-12/h3-7,9,11H,8,10H2,1-2H3,(H,17,19).
What are the key properties of 5-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine?
5-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine has a molecular weight of 362.55 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-benzyl-1,3-thiazol-4-yl)methylsulfanyl]-N-propan-2-yl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 38867811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).