4-[(1,1-dioxothian-4-yl)amino]-3-methylbenzonitrile

C13H16N2O2S — CID 54937722

IUPAC4-[(1,1-dioxothian-4-yl)amino]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1NC1CCS(=O)(=O)CC1
InChIInChI=1S/C13H16N2O2S/c1-10-8-11(9-14)2-3-13(10)15-12-4-6-18(16,17)7-5-12/h2-3,8,12,15H,4-7H2,1H3
InChIKeyVXCDKHVCZWXXGN-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.86
Rot. Bonds2

About 4-[(1,1-dioxothian-4-yl)amino]-3-methylbenzonitrile

4-[(1,1-dioxothian-4-yl)amino]-3-methylbenzonitrile (PubChem CID 54937722) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 4-[(1,1-dioxothian-4-yl)amino]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(1,1-dioxothian-4-yl)amino]-3-methylbenzonitrile
PubChem CID54937722
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name4-[(1,1-dioxothian-4-yl)amino]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1NC1CCS(=O)(=O)CC1
InChIInChI=1S/C13H16N2O2S/c1-10-8-11(9-14)2-3-13(10)15-12-4-6-18(16,17)7-5-12/h2-3,8,12,15H,4-7H2,1H3
InChIKeyVXCDKHVCZWXXGN-UHFFFAOYSA-N
XLogP1.86
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 60929293
4-[(2-aminocycloheptyl)amino]-3-methylbenzonitrile
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2-[(1,1-dioxothian-4-yl)amino]-4-methoxybenzonitrile
CID 81298951
3-N-(1,1-dioxothian-4-yl)-4-methylbenzene-1,3-diamine
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2-[(1,1-dioxothian-4-yl)amino]-3-methylbenzonitrile
CID 107106517
3-[(1,1-dioxothiolan-3-yl)amino]-5-fluoro-4-methylbenzonitrile
CID 55160660
4-methyl-3-(spiro[4.5]decan-8-ylamino)benzonitrile
CID 114817599
3-amino-4-(cyclopropylamino)benzonitrile
CID 43517994
3-methyl-4-(methylamino)benzonitrile
CID 23343732
5-cyano-2-(cyclopentylamino)benzoic acid
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CID 54934335

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothian-4-yl)amino]-3-methylbenzonitrile?
The IUPAC name of 4-[(1,1-dioxothian-4-yl)amino]-3-methylbenzonitrile (CID 54937722) is 4-[(1,1-dioxothian-4-yl)amino]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(1,1-dioxothian-4-yl)amino]-3-methylbenzonitrile?
The canonical SMILES for 4-[(1,1-dioxothian-4-yl)amino]-3-methylbenzonitrile is Cc1cc(C#N)ccc1NC1CCS(=O)(=O)CC1.
What is the InChIKey of 4-[(1,1-dioxothian-4-yl)amino]-3-methylbenzonitrile?
The InChIKey is VXCDKHVCZWXXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-10-8-11(9-14)2-3-13(10)15-12-4-6-18(16,17)7-5-12/h2-3,8,12,15H,4-7H2,1H3.
What are the key properties of 4-[(1,1-dioxothian-4-yl)amino]-3-methylbenzonitrile?
4-[(1,1-dioxothian-4-yl)amino]-3-methylbenzonitrile has a molecular weight of 264.35 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothian-4-yl)amino]-3-methylbenzonitrile is sourced from PubChem (CID 54937722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).