1-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-3-ethylthiourea

C29H43N3O3S2 — CID 58053085

IUPAC1-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-3-ethylthiourea
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2C(c2cccc(NC(=S)NCC)c2)C1O
InChIInChI=1S/C29H43N3O3S2/c1-6-9-16-29(17-10-7-2)20-37(34,35)25-15-14-23(32(4)5)19-24(25)26(27(29)33)21-12-11-13-22(18-21)31-28(36)30-8-3/h11-15,18-19,26-27,33H,6-10,16-17,20H2,1-5H3,(H2,30,31,36)
InChIKeyRTZKTUNTAQBMED-UHFFFAOYSA-N
MW545.82 g/mol
LogP5.71
Rot. Bonds10

About 1-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-3-ethylthiourea

1-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-3-ethylthiourea (PubChem CID 58053085) has the molecular formula C29H43N3O3S2 and a molecular weight of 545.82 g/mol. Its IUPAC name is 1-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-3-ethylthiourea.

Molecular Properties

Compound Name1-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-3-ethylthiourea
PubChem CID58053085
Molecular FormulaC29H43N3O3S2
Molecular Weight545.82 g/mol
Exact Mass545.27
IUPAC Name1-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-3-ethylthiourea
SMILESCCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2C(c2cccc(NC(=S)NCC)c2)C1O
InChIInChI=1S/C29H43N3O3S2/c1-6-9-16-29(17-10-7-2)20-37(34,35)25-15-14-23(32(4)5)19-24(25)26(27(29)33)21-12-11-13-22(18-21)31-28(36)30-8-3/h11-15,18-19,26-27,33H,6-10,16-17,20H2,1-5H3,(H2,30,31,36)
InChIKeyRTZKTUNTAQBMED-UHFFFAOYSA-N
XLogP5.71
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.82
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(3S)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]hexanamide
CID 144840214
(5R)-5-(3-aminophenyl)-3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 54432538
2-[[2-[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]acetyl]amino]acetic acid
CID 11541489
[5-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]-5-oxopentyl]-triethylazanium
CID 67455391
(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[3-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol iodide
CID 11520353
3-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]propane-1-sulfonic acid
CID 21333731
(5R)-3,3-dibutyl-7-(dimethylamino)-5-(3-methoxyphenyl)-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 54063255
[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-trimethylazanium iodide
CID 67454625
(3R,4S,5S)-5-(3-aminophenyl)-3-butyl-7-(dimethylamino)-3-ethyl-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 59953691
3,3-dibutyl-7-(dimethylamino)-1,1-dioxo-5-[3-(pyridin-1-ium-1-ylmethyl)phenyl]-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 20586223
5-[butan-2-yl(ethyl)amino]-N-[3-[(4R,5R)-3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]pentanamide chloride
CID 158812847
(4R,5R)-3,3-dibutyl-7-(dimethylamino)-5-[4-(hydroxymethyl)phenyl]-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
CID 11583698

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-3-ethylthiourea?
The IUPAC name of 1-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-3-ethylthiourea (CID 58053085) is 1-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-3-ethylthiourea.
What is the SMILES notation for 1-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-3-ethylthiourea?
The canonical SMILES for 1-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-3-ethylthiourea is CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2C(c2cccc(NC(=S)NCC)c2)C1O.
What is the InChIKey of 1-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-3-ethylthiourea?
The InChIKey is RTZKTUNTAQBMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O3S2/c1-6-9-16-29(17-10-7-2)20-37(34,35)25-15-14-23(32(4)5)19-24(25)26(27(29)33)21-12-11-13-22(18-21)31-28(36)30-8-3/h11-15,18-19,26-27,33H,6-10,16-17,20H2,1-5H3,(H2,30,31,36).
What are the key properties of 1-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-3-ethylthiourea?
1-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-3-ethylthiourea has a molecular weight of 545.82 g/mol, XLogP of 5.71, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]-3-ethylthiourea is sourced from PubChem (CID 58053085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).