1-[(1-methylindole-3-carbonyl)amino]-3-(4-methyl-2-oxochromen-7-yl)thiourea

C21H18N4O3S — CID 1297899

IUPAC1-[(1-methylindole-3-carbonyl)amino]-3-(4-methyl-2-oxochromen-7-yl)thiourea
SMILESCc1cc(=O)oc2cc(NC(=S)NNC(=O)c3cn(C)c4ccccc34)ccc12
InChIInChI=1S/C21H18N4O3S/c1-12-9-19(26)28-18-10-13(7-8-14(12)18)22-21(29)24-23-20(27)16-11-25(2)17-6-4-3-5-15(16)17/h3-11H,1-2H3,(H,23,27)(H2,22,24,29)
InChIKeyYREVOTWXCMUHEZ-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.22
Rot. Bonds2

About 1-[(1-methylindole-3-carbonyl)amino]-3-(4-methyl-2-oxochromen-7-yl)thiourea

1-[(1-methylindole-3-carbonyl)amino]-3-(4-methyl-2-oxochromen-7-yl)thiourea (PubChem CID 1297899) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is 1-[(1-methylindole-3-carbonyl)amino]-3-(4-methyl-2-oxochromen-7-yl)thiourea.

Molecular Properties

Compound Name1-[(1-methylindole-3-carbonyl)amino]-3-(4-methyl-2-oxochromen-7-yl)thiourea
PubChem CID1297899
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name1-[(1-methylindole-3-carbonyl)amino]-3-(4-methyl-2-oxochromen-7-yl)thiourea
SMILESCc1cc(=O)oc2cc(NC(=S)NNC(=O)c3cn(C)c4ccccc34)ccc12
InChIInChI=1S/C21H18N4O3S/c1-12-9-19(26)28-18-10-13(7-8-14(12)18)22-21(29)24-23-20(27)16-11-25(2)17-6-4-3-5-15(16)17/h3-11H,1-2H3,(H,23,27)(H2,22,24,29)
InChIKeyYREVOTWXCMUHEZ-UHFFFAOYSA-N
XLogP3.22
TPSA88.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_C(9)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', '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-(3,5-dimethylphenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea
CID 8001040
1-(4-butylphenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea
CID 8017250
1-(4-methyl-2-oxochromen-7-yl)-3-pyridin-4-ylthiourea
CID 19655624
1-(4-methyl-2-oxochromen-7-yl)-3-[[(2R)-2-(4-phenylphenoxy)propanoyl]amino]thiourea
CID 2206819
N'-(2,5-dimethylthiophene-3-carbonyl)-1-methylindole-3-carbohydrazide
CID 31737928
1-(4-bromo-2-chlorophenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea
CID 2208401
1-[(1-methylindole-3-carbonyl)amino]-3-pentylthiourea
CID 9187866
N'-(1-benzofuran-2-carbonyl)-1-methylindole-3-carbohydrazide
CID 40717335
4-methyl-N-(4-methyl-2-oxochromen-7-yl)piperazine-1-carbothioamide
CID 17270256
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
1-(4-methyl-2-oxochromen-7-yl)-3-(thiophen-2-ylmethyl)thiourea
CID 2210606

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylindole-3-carbonyl)amino]-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The IUPAC name of 1-[(1-methylindole-3-carbonyl)amino]-3-(4-methyl-2-oxochromen-7-yl)thiourea (CID 1297899) is 1-[(1-methylindole-3-carbonyl)amino]-3-(4-methyl-2-oxochromen-7-yl)thiourea.
What is the SMILES notation for 1-[(1-methylindole-3-carbonyl)amino]-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The canonical SMILES for 1-[(1-methylindole-3-carbonyl)amino]-3-(4-methyl-2-oxochromen-7-yl)thiourea is Cc1cc(=O)oc2cc(NC(=S)NNC(=O)c3cn(C)c4ccccc34)ccc12.
What is the InChIKey of 1-[(1-methylindole-3-carbonyl)amino]-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The InChIKey is YREVOTWXCMUHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-12-9-19(26)28-18-10-13(7-8-14(12)18)22-21(29)24-23-20(27)16-11-25(2)17-6-4-3-5-15(16)17/h3-11H,1-2H3,(H,23,27)(H2,22,24,29).
What are the key properties of 1-[(1-methylindole-3-carbonyl)amino]-3-(4-methyl-2-oxochromen-7-yl)thiourea?
1-[(1-methylindole-3-carbonyl)amino]-3-(4-methyl-2-oxochromen-7-yl)thiourea has a molecular weight of 406.47 g/mol, XLogP of 3.22, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylindole-3-carbonyl)amino]-3-(4-methyl-2-oxochromen-7-yl)thiourea is sourced from PubChem (CID 1297899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).