methane;2-methyl-5-propylsulfanyl-1,3,4-thiadiazole;propylsulfanylbenzene

C16H26N2S3 — CID 159886184

IUPACmethane;2-methyl-5-propylsulfanyl-1,3,4-thiadiazole;propylsulfanylbenzene
SMILESC.CCCSc1ccccc1.CCCSc1nnc(C)s1
InChIInChI=1S/C9H12S.C6H10N2S2.CH4/c1-2-8-10-9-6-4-3-5-7-9;1-3-4-9-6-8-7-5(2)10-6;/h3-7H,2,8H2,1H3;3-4H2,1-2H3;1H4
InChIKeyNUDZDIMFDMXCNU-UHFFFAOYSA-N
MW342.60 g/mol
LogP6.17
Rot. Bonds6

About methane;2-methyl-5-propylsulfanyl-1,3,4-thiadiazole;propylsulfanylbenzene

methane;2-methyl-5-propylsulfanyl-1,3,4-thiadiazole;propylsulfanylbenzene (PubChem CID 159886184) has the molecular formula C16H26N2S3 and a molecular weight of 342.60 g/mol. Its IUPAC name is methane;2-methyl-5-propylsulfanyl-1,3,4-thiadiazole;propylsulfanylbenzene.

Molecular Properties

Compound Namemethane;2-methyl-5-propylsulfanyl-1,3,4-thiadiazole;propylsulfanylbenzene
PubChem CID159886184
Molecular FormulaC16H26N2S3
Molecular Weight342.60 g/mol
Exact Mass342.13
IUPAC Namemethane;2-methyl-5-propylsulfanyl-1,3,4-thiadiazole;propylsulfanylbenzene
SMILESC.CCCSc1ccccc1.CCCSc1nnc(C)s1
InChIInChI=1S/C9H12S.C6H10N2S2.CH4/c1-2-8-10-9-6-4-3-5-7-9;1-3-4-9-6-8-7-5(2)10-6;/h3-7H,2,8H2,1H3;3-4H2,1-2H3;1H4
InChIKeyNUDZDIMFDMXCNU-UHFFFAOYSA-N
XLogP6.17
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.60
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(Phenylthio)methyl]-1,3,4-thiadiazol-2-amine
CID 2875916
5-[2-(Phenylsulfanyl)ethyl]-1,3,4-thiadiazol-2-amine
CID 17604488
2-Methyl-5-(2-phenylsulfanylethylsulfanyl)-1,3,4-thiadiazole
CID 79325985
2-[(2-Fluorophenyl)disulfanyl]-5-methyl-1,3,4-thiadiazole
CID 71681381
2-Chloro-5-[(2-fluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole
CID 80607063
2-Chloro-5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole
CID 80607380
2-Chloro-5-[(3,4-difluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole
CID 80607381
2-Chloro-5-[(2,4-difluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole
CID 80607484
2-Chloro-5-[(3-fluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole
CID 80607594
2-Chloro-5-[(2,5-difluorophenyl)sulfanylmethyl]-1,3,4-thiadiazole
CID 80607693
2-[(2,5-Difluorophenyl)sulfanylmethyl]-5-methylsulfonyl-1,3,4-thiadiazole
CID 100675872
2-Methyl-5-[(5-methylthiophen-2-yl)methylsulfanyl]-1,3,4-thiadiazole
CID 23543430

Frequently Asked Questions

What is the IUPAC name of methane;2-methyl-5-propylsulfanyl-1,3,4-thiadiazole;propylsulfanylbenzene?
The IUPAC name of methane;2-methyl-5-propylsulfanyl-1,3,4-thiadiazole;propylsulfanylbenzene (CID 159886184) is methane;2-methyl-5-propylsulfanyl-1,3,4-thiadiazole;propylsulfanylbenzene.
What is the SMILES notation for methane;2-methyl-5-propylsulfanyl-1,3,4-thiadiazole;propylsulfanylbenzene?
The canonical SMILES for methane;2-methyl-5-propylsulfanyl-1,3,4-thiadiazole;propylsulfanylbenzene is C.CCCSc1ccccc1.CCCSc1nnc(C)s1.
What is the InChIKey of methane;2-methyl-5-propylsulfanyl-1,3,4-thiadiazole;propylsulfanylbenzene?
The InChIKey is NUDZDIMFDMXCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12S.C6H10N2S2.CH4/c1-2-8-10-9-6-4-3-5-7-9;1-3-4-9-6-8-7-5(2)10-6;/h3-7H,2,8H2,1H3;3-4H2,1-2H3;1H4.
What are the key properties of methane;2-methyl-5-propylsulfanyl-1,3,4-thiadiazole;propylsulfanylbenzene?
methane;2-methyl-5-propylsulfanyl-1,3,4-thiadiazole;propylsulfanylbenzene has a molecular weight of 342.60 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-methyl-5-propylsulfanyl-1,3,4-thiadiazole;propylsulfanylbenzene is sourced from PubChem (CID 159886184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).