1-methyl-3-[2,2,5-trimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]thiourea

C22H22N4O4S — CID 150903818

IUPAC1-methyl-3-[2,2,5-trimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]thiourea
SMILESCNC(=S)NC1=C(N2Cc3ccccc3C2=O)c2c(ccc([N+](=O)[O-])c2C)OC1(C)C
InChIInChI=1S/C22H22N4O4S/c1-12-15(26(28)29)9-10-16-17(12)18(19(22(2,3)30-16)24-21(31)23-4)25-11-13-7-5-6-8-14(13)20(25)27/h5-10H,11H2,1-4H3,(H2,23,24,31)
InChIKeyLAODIRRJIHDDIT-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.49
Rot. Bonds3

About 1-methyl-3-[2,2,5-trimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]thiourea

1-methyl-3-[2,2,5-trimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]thiourea (PubChem CID 150903818) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 1-methyl-3-[2,2,5-trimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[2,2,5-trimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]thiourea
PubChem CID150903818
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name1-methyl-3-[2,2,5-trimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]thiourea
SMILESCNC(=S)NC1=C(N2Cc3ccccc3C2=O)c2c(ccc([N+](=O)[O-])c2C)OC1(C)C
InChIInChI=1S/C22H22N4O4S/c1-12-15(26(28)29)9-10-16-17(12)18(19(22(2,3)30-16)24-21(31)23-4)25-11-13-7-5-6-8-14(13)20(25)27/h5-10H,11H2,1-4H3,(H2,23,24,31)
InChIKeyLAODIRRJIHDDIT-UHFFFAOYSA-N
XLogP3.49
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[3-(ethoxyamino)-2,2,5-trimethyl-6-nitrochromen-4-yl]-3H-isoindol-1-one
CID 150800651
N-[2,2,5-trimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]acetamide
CID 142637660
3-ethyl-1-methyl-1-[2,2,5-trimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]thiourea
CID 150800282
1-[3-[methoxy(methyl)amino]-2,2,5-trimethyl-6-nitrochromen-4-yl]pyridin-2-one
CID 152570674
2-[3-(methoxyamino)-2,2-dimethyl-6-(trifluoromethyl)chromen-4-yl]-3H-isoindol-1-one
CID 139615129
2-[3-[(2-hydroxyethylamino)methyl]-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]-3H-isoindol-1-one
CID 19387246
N-[6-cyano-2,2,5-trimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methanesulfonamide
CID 67784331
4-morpholin-4-yl-3-nitro-N-[[4-(3-oxo-1H-isoindol-2-yl)phenyl]carbamothioyl]benzamide
CID 54860006
3-[(ethoxyamino)methyl]-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)chromene-6-carbonitrile
CID 19387255
[(3S,4R)-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-3-yl] nitrate
CID 67859320
1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676
3-methyl-N-(2-nitrophenyl)-1-oxo-4H-isochromene-3-carboxamide
CID 4905308

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2,2,5-trimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]thiourea?
The IUPAC name of 1-methyl-3-[2,2,5-trimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]thiourea (CID 150903818) is 1-methyl-3-[2,2,5-trimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]thiourea.
What is the SMILES notation for 1-methyl-3-[2,2,5-trimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]thiourea?
The canonical SMILES for 1-methyl-3-[2,2,5-trimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]thiourea is CNC(=S)NC1=C(N2Cc3ccccc3C2=O)c2c(ccc([N+](=O)[O-])c2C)OC1(C)C.
What is the InChIKey of 1-methyl-3-[2,2,5-trimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]thiourea?
The InChIKey is LAODIRRJIHDDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-12-15(26(28)29)9-10-16-17(12)18(19(22(2,3)30-16)24-21(31)23-4)25-11-13-7-5-6-8-14(13)20(25)27/h5-10H,11H2,1-4H3,(H2,23,24,31).
What are the key properties of 1-methyl-3-[2,2,5-trimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]thiourea?
1-methyl-3-[2,2,5-trimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]thiourea has a molecular weight of 438.51 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2,2,5-trimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]thiourea is sourced from PubChem (CID 150903818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).