4-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]aniline

C10H10ClN3S2 — CID 79583319

IUPAC4-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]aniline
SMILESCc1nnc(SCc2cc(Cl)ccc2N)s1
InChIInChI=1S/C10H10ClN3S2/c1-6-13-14-10(16-6)15-5-7-4-8(11)2-3-9(7)12/h2-4H,5,12H2,1H3
InChIKeyWHLYUTBDCQBBKZ-UHFFFAOYSA-N
MW271.80 g/mol
LogP3.37
Rot. Bonds3

About 4-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]aniline

4-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]aniline (PubChem CID 79583319) has the molecular formula C10H10ClN3S2 and a molecular weight of 271.80 g/mol. Its IUPAC name is 4-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]aniline
PubChem CID79583319
Molecular FormulaC10H10ClN3S2
Molecular Weight271.80 g/mol
Exact Mass271.00
IUPAC Name4-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]aniline
SMILESCc1nnc(SCc2cc(Cl)ccc2N)s1
InChIInChI=1S/C10H10ClN3S2/c1-6-13-14-10(16-6)15-5-7-4-8(11)2-3-9(7)12/h2-4H,5,12H2,1H3
InChIKeyWHLYUTBDCQBBKZ-UHFFFAOYSA-N
XLogP3.37
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.80
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-[(5-methylpyrimidin-2-yl)sulfanylmethyl]aniline
CID 79582518
4-chloro-2-(5-methyl-1,3,4-thiadiazol-2-yl)aniline
CID 82473523
2-[[5-chloro-2-(pyridin-3-ylmethoxy)phenyl]methylsulfanyl]-5-methyl-1,3,4-thiadiazole
CID 60523061
[5-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methanol
CID 114865538
3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenecarboximidamide
CID 102668557
4-chloro-2-[(2,5-dimethylphenyl)sulfanylmethyl]aniline
CID 79583400
[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methanamine
CID 63289523
4-chloro-2-[(5-chloro-2-pyridinyl)sulfanylmethyl]aniline
CID 79582761
5-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophene-2-carbohydrazide
CID 80746056
[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-2-pyridinyl]methanamine
CID 63881700
5-chloro-2-(1,3-thiazol-2-ylsulfanylmethyl)aniline
CID 62101108
N-[(2,4-dichlorophenyl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 3343317

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]aniline?
The IUPAC name of 4-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]aniline (CID 79583319) is 4-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]aniline.
What is the SMILES notation for 4-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]aniline?
The canonical SMILES for 4-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]aniline is Cc1nnc(SCc2cc(Cl)ccc2N)s1.
What is the InChIKey of 4-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]aniline?
The InChIKey is WHLYUTBDCQBBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3S2/c1-6-13-14-10(16-6)15-5-7-4-8(11)2-3-9(7)12/h2-4H,5,12H2,1H3.
What are the key properties of 4-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]aniline?
4-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]aniline has a molecular weight of 271.80 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]aniline is sourced from PubChem (CID 79583319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).