[3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylthian-3-yl]methanamine

C15H29N3S — CID 79952030

IUPAC[3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylthian-3-yl]methanamine
SMILESCC1SCCCC1(CN)N1CCCN2CCCC2C1
InChIInChI=1S/C15H29N3S/c1-13-15(12-16,6-3-10-19-13)18-9-4-8-17-7-2-5-14(17)11-18/h13-14H,2-12,16H2,1H3
InChIKeyDQHCPODWFYGBDK-UHFFFAOYSA-N
MW283.48 g/mol
LogP1.77
Rot. Bonds2

About [3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylthian-3-yl]methanamine

[3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylthian-3-yl]methanamine (PubChem CID 79952030) has the molecular formula C15H29N3S and a molecular weight of 283.48 g/mol. Its IUPAC name is [3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylthian-3-yl]methanamine.

Molecular Properties

Compound Name[3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylthian-3-yl]methanamine
PubChem CID79952030
Molecular FormulaC15H29N3S
Molecular Weight283.48 g/mol
Exact Mass283.21
IUPAC Name[3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylthian-3-yl]methanamine
SMILESCC1SCCCC1(CN)N1CCCN2CCCC2C1
InChIInChI=1S/C15H29N3S/c1-13-15(12-16,6-3-10-19-13)18-9-4-8-17-7-2-5-14(17)11-18/h13-14H,2-12,16H2,1H3
InChIKeyDQHCPODWFYGBDK-UHFFFAOYSA-N
XLogP1.77
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.48
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-methylthian-3-yl]methanamine
CID 79952514
[3-(4-ethylazepan-1-yl)-2-methylthian-3-yl]methanamine
CID 79951737
[2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)thian-3-yl]methanamine
CID 79951129
1-[3-(aminomethyl)-2-methylthian-3-yl]-N,N-diethylpyrrolidin-3-amine
CID 79951028
1-[3-(aminomethyl)-2-methylthiolan-3-yl]-N,N-dimethylpiperidin-3-amine
CID 114080155
[3-(4-cyclopropylpiperazin-1-yl)-2-methylthiolan-3-yl]methanamine
CID 114080123
[3-(3-ethoxypiperidin-1-yl)-2-methylthiolan-3-yl]methanamine
CID 114080128
[3-[4-(methoxymethyl)piperidin-1-yl]-2-methylthian-3-yl]methanamine
CID 79951432
[3-(2,2-dimethylmorpholin-4-yl)-2-methylthian-3-yl]methanamine
CID 79957164
[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-methyloxolan-3-yl]methanamine
CID 82718925
[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)oxan-4-yl]methanamine
CID 55166748
[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-methylazepan-4-yl]methanamine
CID 65074994

Frequently Asked Questions

What is the IUPAC name of [3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylthian-3-yl]methanamine?
The IUPAC name of [3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylthian-3-yl]methanamine (CID 79952030) is [3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylthian-3-yl]methanamine.
What is the SMILES notation for [3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylthian-3-yl]methanamine?
The canonical SMILES for [3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylthian-3-yl]methanamine is CC1SCCCC1(CN)N1CCCN2CCCC2C1.
What is the InChIKey of [3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylthian-3-yl]methanamine?
The InChIKey is DQHCPODWFYGBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3S/c1-13-15(12-16,6-3-10-19-13)18-9-4-8-17-7-2-5-14(17)11-18/h13-14H,2-12,16H2,1H3.
What are the key properties of [3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylthian-3-yl]methanamine?
[3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylthian-3-yl]methanamine has a molecular weight of 283.48 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylthian-3-yl]methanamine is sourced from PubChem (CID 79952030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).