1-[[2,2-dimethyl-6-nitro-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-3-ethylthiourea

C19H24N4O4S — CID 19387181

IUPAC1-[[2,2-dimethyl-6-nitro-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-3-ethylthiourea
SMILESCCNC(=S)NCC1=C(N2CCCC2=O)c2cc([N+](=O)[O-])ccc2OC1(C)C
InChIInChI=1S/C19H24N4O4S/c1-4-20-18(28)21-11-14-17(22-9-5-6-16(22)24)13-10-12(23(25)26)7-8-15(13)27-19(14,2)3/h7-8,10H,4-6,9,11H2,1-3H3,(H2,20,21,28)
InChIKeyHYHNCDBPEGMDFS-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.58
Rot. Bonds5

About 1-[[2,2-dimethyl-6-nitro-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-3-ethylthiourea

1-[[2,2-dimethyl-6-nitro-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-3-ethylthiourea (PubChem CID 19387181) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is 1-[[2,2-dimethyl-6-nitro-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-3-ethylthiourea.

Molecular Properties

Compound Name1-[[2,2-dimethyl-6-nitro-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-3-ethylthiourea
PubChem CID19387181
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC Name1-[[2,2-dimethyl-6-nitro-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-3-ethylthiourea
SMILESCCNC(=S)NCC1=C(N2CCCC2=O)c2cc([N+](=O)[O-])ccc2OC1(C)C
InChIInChI=1S/C19H24N4O4S/c1-4-20-18(28)21-11-14-17(22-9-5-6-16(22)24)13-10-12(23(25)26)7-8-15(13)27-19(14,2)3/h7-8,10H,4-6,9,11H2,1-3H3,(H2,20,21,28)
InChIKeyHYHNCDBPEGMDFS-UHFFFAOYSA-N
XLogP2.58
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.58
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

1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-nitrochromen-4-yl]pyrrolidin-2-one
CID 19387042
3-(ethylaminomethyl)-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromene-6-carbonitrile
CID 19386906
methyl N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]carbamate
CID 19387110
3-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-1-ethyl-1-methylurea
CID 67784361
1-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]-3-ethylurea
CID 19386977
N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide
CID 19387070
1-[3-[(methoxyamino)methyl]-2,2-dimethyl-6-(trifluoromethyl)chromen-4-yl]pyrrolidin-2-one
CID 19387153
methyl N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]carbamate
CID 19387169
N-[[2,2-dimethyl-6-nitro-4-(2-oxo-1-pyridinyl)chromen-3-yl]methyl]acetamide
CID 19386875
N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)chromen-3-yl]methyl]methanesulfonamide
CID 19387292
N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-N-hydroxyformamide
CID 19387208
N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]-N-methoxyformamide
CID 19387048

Frequently Asked Questions

What is the IUPAC name of 1-[[2,2-dimethyl-6-nitro-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-3-ethylthiourea?
The IUPAC name of 1-[[2,2-dimethyl-6-nitro-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-3-ethylthiourea (CID 19387181) is 1-[[2,2-dimethyl-6-nitro-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-3-ethylthiourea.
What is the SMILES notation for 1-[[2,2-dimethyl-6-nitro-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-3-ethylthiourea?
The canonical SMILES for 1-[[2,2-dimethyl-6-nitro-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-3-ethylthiourea is CCNC(=S)NCC1=C(N2CCCC2=O)c2cc([N+](=O)[O-])ccc2OC1(C)C.
What is the InChIKey of 1-[[2,2-dimethyl-6-nitro-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-3-ethylthiourea?
The InChIKey is HYHNCDBPEGMDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-4-20-18(28)21-11-14-17(22-9-5-6-16(22)24)13-10-12(23(25)26)7-8-15(13)27-19(14,2)3/h7-8,10H,4-6,9,11H2,1-3H3,(H2,20,21,28).
What are the key properties of 1-[[2,2-dimethyl-6-nitro-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-3-ethylthiourea?
1-[[2,2-dimethyl-6-nitro-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-3-ethylthiourea has a molecular weight of 404.49 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,2-dimethyl-6-nitro-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-3-ethylthiourea is sourced from PubChem (CID 19387181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).