3-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine

C15H24N4S2 — CID 155176977

IUPAC3-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine
SMILESCCCCC1CN=C(SCC2=CSC3=NCCCCN23)N1
InChIInChI=1S/C15H24N4S2/c1-2-3-6-12-9-17-14(18-12)20-10-13-11-21-15-16-7-4-5-8-19(13)15/h11-12H,2-10H2,1H3,(H,17,18)
InChIKeyPHYSFNPVDJNNKY-UHFFFAOYSA-N
MW324.52 g/mol
LogP3.28
Rot. Bonds5

About 3-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine

3-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine (PubChem CID 155176977) has the molecular formula C15H24N4S2 and a molecular weight of 324.52 g/mol. Its IUPAC name is 3-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine.

Molecular Properties

Compound Name3-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine
PubChem CID155176977
Molecular FormulaC15H24N4S2
Molecular Weight324.52 g/mol
Exact Mass324.14
IUPAC Name3-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine
SMILESCCCCC1CN=C(SCC2=CSC3=NCCCCN23)N1
InChIInChI=1S/C15H24N4S2/c1-2-3-6-12-9-17-14(18-12)20-10-13-11-21-15-16-7-4-5-8-19(13)15/h11-12H,2-10H2,1H3,(H,17,18)
InChIKeyPHYSFNPVDJNNKY-UHFFFAOYSA-N
XLogP3.28
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.52
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine with MolForge

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Related Compounds

Isothiourea-1a
CID 11176403
1,3-Dicycloheptyl-2-((5,6-dihydroimidazo[2,1-b]thiazol-3-yl)methyl)isothiourea
CID 25178136
1-Cycloheptyl-3-cyclohexyl-2-((5,6-dihydroimidazo[2,1-b]thiazol-3-yl)methyl)isothiourea
CID 25178138
1-Cyclohexyl-3-cyclopentyl-2-((5,6-dihydroimidazo[2,1-b]thiazol-3-yl)methyl)isothiourea
CID 25178140
1,3-Dicycloheptyl-2-((6,6-dimethyl-5,6-dihydroimidazo[2,1-b]thiazol-3-yl)methyl)isothiourea
CID 25178353
1,3-Dicyclopentyl-2-((5,6-dihydroimidazo[2,1-b]thiazol-3-yl)methyl)isothiourea
CID 25178134
1-Cyclohexyl-2-((5,6-dihydroimidazo[2,1-b]thiazol-3-yl)methyl)-3-hexylisothiourea
CID 25178567
2-(5,6-Dihydro-imidazo[2,1-b]thiazol-3-ylmethyl)-1,3-diisopropyl-isothiourea
CID 25178561
(4aR,8aR)-1-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
CID 155166510
(4aS,8aS)-1-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
CID 155166518
3-[[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine
CID 155166523
(4aR,8aS)-1-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-4a,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]benzimidazole
CID 155166524

Frequently Asked Questions

What is the IUPAC name of 3-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine?
The IUPAC name of 3-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine (CID 155176977) is 3-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine.
What is the SMILES notation for 3-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine?
The canonical SMILES for 3-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine is CCCCC1CN=C(SCC2=CSC3=NCCCCN23)N1.
What is the InChIKey of 3-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine?
The InChIKey is PHYSFNPVDJNNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4S2/c1-2-3-6-12-9-17-14(18-12)20-10-13-11-21-15-16-7-4-5-8-19(13)15/h11-12H,2-10H2,1H3,(H,17,18).
What are the key properties of 3-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine?
3-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine has a molecular weight of 324.52 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-butyl-4,5-dihydro-1H-imidazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a][1,3]diazepine is sourced from PubChem (CID 155176977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).