1-(4-methyl-2-oxochromen-7-yl)-3-nonylthiourea

C20H28N2O2S — CID 19651148

IUPAC1-(4-methyl-2-oxochromen-7-yl)-3-nonylthiourea
SMILESCCCCCCCCCNC(=S)Nc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C20H28N2O2S/c1-3-4-5-6-7-8-9-12-21-20(25)22-16-10-11-17-15(2)13-19(23)24-18(17)14-16/h10-11,13-14H,3-9,12H2,1-2H3,(H2,21,22,25)
InChIKeyPZTYPAUAJQQKJW-UHFFFAOYSA-N
MW360.52 g/mol
LogP5.14
Rot. Bonds9

About 1-(4-methyl-2-oxochromen-7-yl)-3-nonylthiourea

1-(4-methyl-2-oxochromen-7-yl)-3-nonylthiourea (PubChem CID 19651148) has the molecular formula C20H28N2O2S and a molecular weight of 360.52 g/mol. Its IUPAC name is 1-(4-methyl-2-oxochromen-7-yl)-3-nonylthiourea.

Molecular Properties

Compound Name1-(4-methyl-2-oxochromen-7-yl)-3-nonylthiourea
PubChem CID19651148
Molecular FormulaC20H28N2O2S
Molecular Weight360.52 g/mol
Exact Mass360.19
IUPAC Name1-(4-methyl-2-oxochromen-7-yl)-3-nonylthiourea
SMILESCCCCCCCCCNC(=S)Nc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C20H28N2O2S/c1-3-4-5-6-7-8-9-12-21-20(25)22-16-10-11-17-15(2)13-19(23)24-18(17)14-16/h10-11,13-14H,3-9,12H2,1-2H3,(H2,21,22,25)
InChIKeyPZTYPAUAJQQKJW-UHFFFAOYSA-N
XLogP5.14
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.52
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-heptyl-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 19650890
1,1-dihexyl-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 19653426
4-methyl-7-(pentylamino)chromen-2-one
CID 88996425
1-decyl-3-(3,4-dimethylphenyl)thiourea
CID 19651197
1-(4-methyl-2-oxochromen-7-yl)-3-(thiophen-2-ylmethyl)thiourea
CID 2210606
1-(4-methyl-2-oxochromen-7-yl)-3-pyridin-4-ylthiourea
CID 19655624
6-acetamido-N-(4-methyl-2-oxochromen-7-yl)hexanamide
CID 10758804
butyl N-(4-methyl-2-oxochromen-7-yl)carbamate
CID 3690863
1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 2955036
1-(4,6-dimethylpyrimidin-2-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 17297796
1-(4-methyl-2-oxochromen-7-yl)-3-[4-(methylsulfamoyl)phenyl]thiourea
CID 19680130
N-[5-(aminomethylideneamino)-6-[(4-methyl-2-oxochromen-7-yl)amino]-6-oxohexyl]tetradecanamide
CID 123495090

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-2-oxochromen-7-yl)-3-nonylthiourea?
The IUPAC name of 1-(4-methyl-2-oxochromen-7-yl)-3-nonylthiourea (CID 19651148) is 1-(4-methyl-2-oxochromen-7-yl)-3-nonylthiourea.
What is the SMILES notation for 1-(4-methyl-2-oxochromen-7-yl)-3-nonylthiourea?
The canonical SMILES for 1-(4-methyl-2-oxochromen-7-yl)-3-nonylthiourea is CCCCCCCCCNC(=S)Nc1ccc2c(C)cc(=O)oc2c1.
What is the InChIKey of 1-(4-methyl-2-oxochromen-7-yl)-3-nonylthiourea?
The InChIKey is PZTYPAUAJQQKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2S/c1-3-4-5-6-7-8-9-12-21-20(25)22-16-10-11-17-15(2)13-19(23)24-18(17)14-16/h10-11,13-14H,3-9,12H2,1-2H3,(H2,21,22,25).
What are the key properties of 1-(4-methyl-2-oxochromen-7-yl)-3-nonylthiourea?
1-(4-methyl-2-oxochromen-7-yl)-3-nonylthiourea has a molecular weight of 360.52 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-2-oxochromen-7-yl)-3-nonylthiourea is sourced from PubChem (CID 19651148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).