7-methyl-4-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,4-thiazepane

C10H19N3S — CID 130921378

IUPAC7-methyl-4-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,4-thiazepane
SMILESCC1CCN(C2=NCCCN2)CCS1
InChIInChI=1S/C10H19N3S/c1-9-3-6-13(7-8-14-9)10-11-4-2-5-12-10/h9H,2-8H2,1H3,(H,11,12)
InChIKeyLIMUERLKENIXAA-UHFFFAOYSA-N
MW213.35 g/mol
LogP1.16
Rot. Bonds

About 7-methyl-4-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,4-thiazepane

7-methyl-4-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,4-thiazepane (PubChem CID 130921378) has the molecular formula C10H19N3S and a molecular weight of 213.35 g/mol. Its IUPAC name is 7-methyl-4-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,4-thiazepane.

Molecular Properties

Compound Name7-methyl-4-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,4-thiazepane
PubChem CID130921378
Molecular FormulaC10H19N3S
Molecular Weight213.35 g/mol
Exact Mass213.13
IUPAC Name7-methyl-4-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,4-thiazepane
SMILESCC1CCN(C2=NCCCN2)CCS1
InChIInChI=1S/C10H19N3S/c1-9-3-6-13(7-8-14-9)10-11-4-2-5-12-10/h9H,2-8H2,1H3,(H,11,12)
InChIKeyLIMUERLKENIXAA-UHFFFAOYSA-N
XLogP1.16
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

bis(copper(1+));bis(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine);dichloride
CID 139181305
5-(7-methyl-1,4-thiazepan-4-yl)-1,3,4-oxadiazol-2-amine
CID 130979599
2-(4-butylpiperazin-1-yl)-1,4,5,6-tetrahydropyrimidine
CID 58603025
2-methyl-1,2,3,5,6,7-hexahydroimidazo[1,2-a]pyrimidine
CID 103281677
N-[3-(2-methylpiperidin-1-yl)propyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110914239
6-methyl-3,5,6,8-tetrahydro-2H-imidazo[2,1-c][1,4]thiazine
CID 90654232
N-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 111109738
7-(4,5-dihydro-1H-imidazol-2-yl)-2,7-diazaspiro[3.5]nonane
CID 121451175
3-(3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidin-2-yl)-2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
CID 176528407
11-methyl-3,4,6,7,8,9,10,11-octahydro-2H-pyrimido[1,2-a]azocine
CID 137448239
2-[1-(4,5-dihydro-1H-imidazol-2-yl)piperidin-2-yl]-N-methylethanamine
CID 114400539
2-cyclopentyl-1,4,5,6-tetrahydropyrimidine
CID 130566153

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,4-thiazepane?
The IUPAC name of 7-methyl-4-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,4-thiazepane (CID 130921378) is 7-methyl-4-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,4-thiazepane.
What is the SMILES notation for 7-methyl-4-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,4-thiazepane?
The canonical SMILES for 7-methyl-4-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,4-thiazepane is CC1CCN(C2=NCCCN2)CCS1.
What is the InChIKey of 7-methyl-4-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,4-thiazepane?
The InChIKey is LIMUERLKENIXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3S/c1-9-3-6-13(7-8-14-9)10-11-4-2-5-12-10/h9H,2-8H2,1H3,(H,11,12).
What are the key properties of 7-methyl-4-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,4-thiazepane?
7-methyl-4-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,4-thiazepane has a molecular weight of 213.35 g/mol, XLogP of 1.16, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-(1,4,5,6-tetrahydropyrimidin-2-yl)-1,4-thiazepane is sourced from PubChem (CID 130921378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).