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

C23H34N2O2S — CID 19653426

IUPAC1,1-dihexyl-3-(4-methyl-2-oxochromen-7-yl)thiourea
SMILESCCCCCCN(CCCCCC)C(=S)Nc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C23H34N2O2S/c1-4-6-8-10-14-25(15-11-9-7-5-2)23(28)24-19-12-13-20-18(3)16-22(26)27-21(20)17-19/h12-13,16-17H,4-11,14-15H2,1-3H3,(H,24,28)
InChIKeyVRWVJQBMVGHTHO-UHFFFAOYSA-N
MW402.60 g/mol
LogP6.26
Rot. Bonds11

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

1,1-dihexyl-3-(4-methyl-2-oxochromen-7-yl)thiourea (PubChem CID 19653426) has the molecular formula C23H34N2O2S and a molecular weight of 402.60 g/mol. Its IUPAC name is 1,1-dihexyl-3-(4-methyl-2-oxochromen-7-yl)thiourea.

Molecular Properties

Compound Name1,1-dihexyl-3-(4-methyl-2-oxochromen-7-yl)thiourea
PubChem CID19653426
Molecular FormulaC23H34N2O2S
Molecular Weight402.60 g/mol
Exact Mass402.23
IUPAC Name1,1-dihexyl-3-(4-methyl-2-oxochromen-7-yl)thiourea
SMILESCCCCCCN(CCCCCC)C(=S)Nc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C23H34N2O2S/c1-4-6-8-10-14-25(15-11-9-7-5-2)23(28)24-19-12-13-20-18(3)16-22(26)27-21(20)17-19/h12-13,16-17H,4-11,14-15H2,1-3H3,(H,24,28)
InChIKeyVRWVJQBMVGHTHO-UHFFFAOYSA-N
XLogP6.26
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.60
LogP ≤ 56.26
H-Bond Donors ≤ 51
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-(4-methyl-2-oxochromen-7-yl)-3-nonylthiourea
CID 19651148
4-methyl-7-(pentylamino)chromen-2-one
CID 88996425
butyl N-(4-methyl-2-oxochromen-7-yl)carbamate
CID 3690863
1-(4-methyl-2-oxochromen-7-yl)-3-pyridin-4-ylthiourea
CID 19655624
N'-hydroxy-N-(4-methyl-2-oxochromen-7-yl)octanediamide
CID 53393956
2-amino-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 688482
1-(4-methyl-2-oxochromen-7-yl)-3-(thiophen-2-ylmethyl)thiourea
CID 2210606
3-(3,4-dichlorophenyl)-1,1-dipentylthiourea
CID 19653299
7-(dibutylamino)-4-methylchromen-2-one
CID 57354868
4-methyl-N-(4-methyl-2-oxochromen-7-yl)piperazine-1-carbothioamide
CID 17270256
azanide;butanedioic acid;dichloroplatinum(2+);(4-methyl-2-oxochromen-7-yl)carbamic acid
CID 170653162

Frequently Asked Questions

What is the IUPAC name of 1,1-dihexyl-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The IUPAC name of 1,1-dihexyl-3-(4-methyl-2-oxochromen-7-yl)thiourea (CID 19653426) is 1,1-dihexyl-3-(4-methyl-2-oxochromen-7-yl)thiourea.
What is the SMILES notation for 1,1-dihexyl-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The canonical SMILES for 1,1-dihexyl-3-(4-methyl-2-oxochromen-7-yl)thiourea is CCCCCCN(CCCCCC)C(=S)Nc1ccc2c(C)cc(=O)oc2c1.
What is the InChIKey of 1,1-dihexyl-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The InChIKey is VRWVJQBMVGHTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O2S/c1-4-6-8-10-14-25(15-11-9-7-5-2)23(28)24-19-12-13-20-18(3)16-22(26)27-21(20)17-19/h12-13,16-17H,4-11,14-15H2,1-3H3,(H,24,28).
What are the key properties of 1,1-dihexyl-3-(4-methyl-2-oxochromen-7-yl)thiourea?
1,1-dihexyl-3-(4-methyl-2-oxochromen-7-yl)thiourea has a molecular weight of 402.60 g/mol, XLogP of 6.26, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dihexyl-3-(4-methyl-2-oxochromen-7-yl)thiourea is sourced from PubChem (CID 19653426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).