1-butyl-5-[7-(diethylamino)-4-propan-2-ylchromen-2-ylidene]-3-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C25H33N3O3S — CID 74061010

IUPAC1-butyl-5-[7-(diethylamino)-4-propan-2-ylchromen-2-ylidene]-3-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCCN1C(=O)C(=C2C=C(C(C)C)c3ccc(N(CC)CC)cc3O2)C(=O)N(C)C1=S
InChIInChI=1S/C25H33N3O3S/c1-7-10-13-28-24(30)22(23(29)26(6)25(28)32)21-15-19(16(4)5)18-12-11-17(14-20(18)31-21)27(8-2)9-3/h11-12,14-16H,7-10,13H2,1-6H3
InChIKeyJTKMJZOWZDAIOU-UHFFFAOYSA-N
MW455.62 g/mol
LogP4.60
Rot. Bonds7

About 1-butyl-5-[7-(diethylamino)-4-propan-2-ylchromen-2-ylidene]-3-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione

1-butyl-5-[7-(diethylamino)-4-propan-2-ylchromen-2-ylidene]-3-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 74061010) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is 1-butyl-5-[7-(diethylamino)-4-propan-2-ylchromen-2-ylidene]-3-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-butyl-5-[7-(diethylamino)-4-propan-2-ylchromen-2-ylidene]-3-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID74061010
Molecular FormulaC25H33N3O3S
Molecular Weight455.62 g/mol
Exact Mass455.22
IUPAC Name1-butyl-5-[7-(diethylamino)-4-propan-2-ylchromen-2-ylidene]-3-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCCN1C(=O)C(=C2C=C(C(C)C)c3ccc(N(CC)CC)cc3O2)C(=O)N(C)C1=S
InChIInChI=1S/C25H33N3O3S/c1-7-10-13-28-24(30)22(23(29)26(6)25(28)32)21-15-19(16(4)5)18-12-11-17(14-20(18)31-21)27(8-2)9-3/h11-12,14-16H,7-10,13H2,1-6H3
InChIKeyJTKMJZOWZDAIOU-UHFFFAOYSA-N
XLogP4.60
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-butyl-3',6'-bis(diethylamino)-7-(dimethylamino)spiro[isoindole-3,9'-xanthene]-1-one
CID 139052947
7-butyl-18-methyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 20683575
N-butyl-N,2-dimethyl-1,3-dioxoisoindole-5-carboxamide
CID 32906535
2-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)-propan-2-ylamino]acetic acid
CID 119197950
2-[5-[3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]-1,3-dioxoisoindol-2-yl]acetic acid
CID 101435283
6-[3,6-bis(diethylamino)xanthen-9-ylidene]-4-(dimethylamino)cyclohexa-2,4-dien-1-one
CID 11669733
2-butyl-5-(methylamino)isoindole-1,3-dione
CID 117006264
6-[(5E)-5-[(2E)-2-[2-tert-butyl-7-(diethylamino)chromen-4-ylidene]ethylidene]-2,4,6-trioxo-3-(3-sulfopropyl)-1,3-diazinan-1-yl]hexanoic acid
CID 87731525
5-[4-(1,3-dioxo-2-undecylisoindol-5-yl)phenyl]-2-undecylisoindole-1,3-dione
CID 100956240
3',6'-bis(diethylamino)-2-(2-iodoethyl)spiro[isoindole-3,9'-xanthene]-1-one
CID 42612740
N'-(diaminomethyl)-3',6'-bis(diethylamino)-3-oxospiro[isoindole-1,9'-xanthene]-2-carboximidamide
CID 154033394
1,3-dibutyl-2-sulfanylidene-5-[5-(trichloromethyl)-1,3-benzodithiol-2-ylidene]-1,3-diazinane-4,6-dione
CID 58690778

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[7-(diethylamino)-4-propan-2-ylchromen-2-ylidene]-3-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-butyl-5-[7-(diethylamino)-4-propan-2-ylchromen-2-ylidene]-3-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 74061010) is 1-butyl-5-[7-(diethylamino)-4-propan-2-ylchromen-2-ylidene]-3-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-butyl-5-[7-(diethylamino)-4-propan-2-ylchromen-2-ylidene]-3-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-butyl-5-[7-(diethylamino)-4-propan-2-ylchromen-2-ylidene]-3-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCCCN1C(=O)C(=C2C=C(C(C)C)c3ccc(N(CC)CC)cc3O2)C(=O)N(C)C1=S.
What is the InChIKey of 1-butyl-5-[7-(diethylamino)-4-propan-2-ylchromen-2-ylidene]-3-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is JTKMJZOWZDAIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S/c1-7-10-13-28-24(30)22(23(29)26(6)25(28)32)21-15-19(16(4)5)18-12-11-17(14-20(18)31-21)27(8-2)9-3/h11-12,14-16H,7-10,13H2,1-6H3.
What are the key properties of 1-butyl-5-[7-(diethylamino)-4-propan-2-ylchromen-2-ylidene]-3-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-butyl-5-[7-(diethylamino)-4-propan-2-ylchromen-2-ylidene]-3-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 455.62 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[7-(diethylamino)-4-propan-2-ylchromen-2-ylidene]-3-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 74061010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).