methyl 2-methyl-3-[[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate

C22H26N2O3S — CID 100719812

IUPACmethyl 2-methyl-3-[[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)N[C@@H]2CC(C)(C)Oc3cc(C)ccc32)c1C
InChIInChI=1S/C22H26N2O3S/c1-13-9-10-16-18(12-22(3,4)27-19(16)11-13)24-21(28)23-17-8-6-7-15(14(17)2)20(25)26-5/h6-11,18H,12H2,1-5H3,(H2,23,24,28)/t18-/m1/s1
InChIKeyZFCDPCOYRITJLK-GOSISDBHSA-N
MW398.53 g/mol
LogP4.68
Rot. Bonds3

About methyl 2-methyl-3-[[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate

methyl 2-methyl-3-[[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate (PubChem CID 100719812) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is methyl 2-methyl-3-[[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate
PubChem CID100719812
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Namemethyl 2-methyl-3-[[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)N[C@@H]2CC(C)(C)Oc3cc(C)ccc32)c1C
InChIInChI=1S/C22H26N2O3S/c1-13-9-10-16-18(12-22(3,4)27-19(16)11-13)24-21(28)23-17-8-6-7-15(14(17)2)20(25)26-5/h6-11,18H,12H2,1-5H3,(H2,23,24,28)/t18-/m1/s1
InChIKeyZFCDPCOYRITJLK-GOSISDBHSA-N
XLogP4.68
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-methyl-3-[[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate with MolForge

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Related Compounds

methyl 2-methyl-3-[(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]benzoate
CID 133215933
methyl 4-methyl-3-[(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]benzoate
CID 133215928
1-(2-fluorophenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719503
ethyl 3-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]-2-methylbenzoate
CID 133216017
1-(3-methylphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719206
1-(4-chlorophenyl)-3-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719343
1-(4-ethylphenyl)-3-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719492
1-(4-fluorophenyl)-3-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133215919
1-(2,5-dimethylphenyl)-3-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133216045
1-(2,6-difluorophenyl)-3-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719879
1-(3-propan-2-yloxyphenyl)-3-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133215952
methyl 4-methyl-3-[[(4R)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate
CID 100718321

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate?
The IUPAC name of methyl 2-methyl-3-[[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate (CID 100719812) is methyl 2-methyl-3-[[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 2-methyl-3-[[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate?
The canonical SMILES for methyl 2-methyl-3-[[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate is COC(=O)c1cccc(NC(=S)N[C@@H]2CC(C)(C)Oc3cc(C)ccc32)c1C.
What is the InChIKey of methyl 2-methyl-3-[[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate?
The InChIKey is ZFCDPCOYRITJLK-GOSISDBHSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-13-9-10-16-18(12-22(3,4)27-19(16)11-13)24-21(28)23-17-8-6-7-15(14(17)2)20(25)26-5/h6-11,18H,12H2,1-5H3,(H2,23,24,28)/t18-/m1/s1.
What are the key properties of methyl 2-methyl-3-[[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate?
methyl 2-methyl-3-[[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate has a molecular weight of 398.53 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate is sourced from PubChem (CID 100719812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).