N-[(5-methylthiophen-2-yl)methyl]-1,1-dioxothian-4-amine

C11H17NO2S2 — CID 43614827

IUPACN-[(5-methylthiophen-2-yl)methyl]-1,1-dioxothian-4-amine
SMILESCc1ccc(CNC2CCS(=O)(=O)CC2)s1
InChIInChI=1S/C11H17NO2S2/c1-9-2-3-11(15-9)8-12-10-4-6-16(13,14)7-5-10/h2-3,10,12H,4-8H2,1H3
InChIKeyZXROBDPKFYFQIY-UHFFFAOYSA-N
MW259.40 g/mol
LogP1.72
Rot. Bonds3

About N-[(5-methylthiophen-2-yl)methyl]-1,1-dioxothian-4-amine

N-[(5-methylthiophen-2-yl)methyl]-1,1-dioxothian-4-amine (PubChem CID 43614827) has the molecular formula C11H17NO2S2 and a molecular weight of 259.40 g/mol. Its IUPAC name is N-[(5-methylthiophen-2-yl)methyl]-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-[(5-methylthiophen-2-yl)methyl]-1,1-dioxothian-4-amine
PubChem CID43614827
Molecular FormulaC11H17NO2S2
Molecular Weight259.40 g/mol
Exact Mass259.07
IUPAC NameN-[(5-methylthiophen-2-yl)methyl]-1,1-dioxothian-4-amine
SMILESCc1ccc(CNC2CCS(=O)(=O)CC2)s1
InChIInChI=1S/C11H17NO2S2/c1-9-2-3-11(15-9)8-12-10-4-6-16(13,14)7-5-10/h2-3,10,12H,4-8H2,1H3
InChIKeyZXROBDPKFYFQIY-UHFFFAOYSA-N
XLogP1.72
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-methylthiophen-2-yl)methyl]cyclopropanamine;hydrochloride
CID 17294982
N-[(5-chlorothiophen-2-yl)methyl]-1,1-dioxothian-4-amine
CID 43614830
4-methyl-N-[(5-methylthiophen-2-yl)methyl]cyclohexan-1-amine
CID 29036169
N-[(5-methylthiophen-2-yl)methyl]oxan-4-amine
CID 43609618
N-[(5-methylthiophen-2-yl)methyl]spiro[4.5]decan-8-amine
CID 114817596
N-[(5-methylthiophen-2-yl)methyl]piperidin-4-amine
CID 62055887
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,1-dioxothian-4-amine
CID 60941990
N-[(5-methylthiophen-2-yl)methyl]cyclopent-3-en-1-amine
CID 115696592
4-(2-methylbutan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]cyclohexan-1-amine
CID 43224675
4-methyl-N-[(5-methylthiophen-2-yl)methyl]cycloheptan-1-amine
CID 65080142
1-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]piperidin-4-amine;hydrochloride
CID 47030573
3,4-dimethyl-N-[(5-methylthiophen-2-yl)methyl]cyclohexan-1-amine
CID 64744447

Frequently Asked Questions

What is the IUPAC name of N-[(5-methylthiophen-2-yl)methyl]-1,1-dioxothian-4-amine?
The IUPAC name of N-[(5-methylthiophen-2-yl)methyl]-1,1-dioxothian-4-amine (CID 43614827) is N-[(5-methylthiophen-2-yl)methyl]-1,1-dioxothian-4-amine.
What is the SMILES notation for N-[(5-methylthiophen-2-yl)methyl]-1,1-dioxothian-4-amine?
The canonical SMILES for N-[(5-methylthiophen-2-yl)methyl]-1,1-dioxothian-4-amine is Cc1ccc(CNC2CCS(=O)(=O)CC2)s1.
What is the InChIKey of N-[(5-methylthiophen-2-yl)methyl]-1,1-dioxothian-4-amine?
The InChIKey is ZXROBDPKFYFQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S2/c1-9-2-3-11(15-9)8-12-10-4-6-16(13,14)7-5-10/h2-3,10,12H,4-8H2,1H3.
What are the key properties of N-[(5-methylthiophen-2-yl)methyl]-1,1-dioxothian-4-amine?
N-[(5-methylthiophen-2-yl)methyl]-1,1-dioxothian-4-amine has a molecular weight of 259.40 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylthiophen-2-yl)methyl]-1,1-dioxothian-4-amine is sourced from PubChem (CID 43614827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).