1-heptyl-3-(4-methyl-2-oxochromen-7-yl)thiourea

C18H24N2O2S — CID 19650890

IUPAC1-heptyl-3-(4-methyl-2-oxochromen-7-yl)thiourea
SMILESCCCCCCCNC(=S)Nc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C18H24N2O2S/c1-3-4-5-6-7-10-19-18(23)20-14-8-9-15-13(2)11-17(21)22-16(15)12-14/h8-9,11-12H,3-7,10H2,1-2H3,(H2,19,20,23)
InChIKeyBJHCQVCTHOVZTR-UHFFFAOYSA-N
MW332.47 g/mol
LogP4.36
Rot. Bonds7

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

1-heptyl-3-(4-methyl-2-oxochromen-7-yl)thiourea (PubChem CID 19650890) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-heptyl-3-(4-methyl-2-oxochromen-7-yl)thiourea.

Molecular Properties

Compound Name1-heptyl-3-(4-methyl-2-oxochromen-7-yl)thiourea
PubChem CID19650890
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name1-heptyl-3-(4-methyl-2-oxochromen-7-yl)thiourea
SMILESCCCCCCCNC(=S)Nc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C18H24N2O2S/c1-3-4-5-6-7-10-19-18(23)20-14-8-9-15-13(2)11-17(21)22-16(15)12-14/h8-9,11-12H,3-7,10H2,1-2H3,(H2,19,20,23)
InChIKeyBJHCQVCTHOVZTR-UHFFFAOYSA-N
XLogP4.36
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 54.36
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-(4-methyl-2-oxochromen-7-yl)-3-nonylthiourea
CID 19651148
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-heptyl-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The IUPAC name of 1-heptyl-3-(4-methyl-2-oxochromen-7-yl)thiourea (CID 19650890) is 1-heptyl-3-(4-methyl-2-oxochromen-7-yl)thiourea.
What is the SMILES notation for 1-heptyl-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The canonical SMILES for 1-heptyl-3-(4-methyl-2-oxochromen-7-yl)thiourea is CCCCCCCNC(=S)Nc1ccc2c(C)cc(=O)oc2c1.
What is the InChIKey of 1-heptyl-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The InChIKey is BJHCQVCTHOVZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-3-4-5-6-7-10-19-18(23)20-14-8-9-15-13(2)11-17(21)22-16(15)12-14/h8-9,11-12H,3-7,10H2,1-2H3,(H2,19,20,23).
What are the key properties of 1-heptyl-3-(4-methyl-2-oxochromen-7-yl)thiourea?
1-heptyl-3-(4-methyl-2-oxochromen-7-yl)thiourea has a molecular weight of 332.47 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-3-(4-methyl-2-oxochromen-7-yl)thiourea is sourced from PubChem (CID 19650890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).