methyl 4-chloro-3-[[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate

C20H21ClN2O3S — CID 100684829

IUPACmethyl 4-chloro-3-[[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=S)N[C@H]2CC(C)(C)Oc3ccccc32)c1
InChIInChI=1S/C20H21ClN2O3S/c1-20(2)11-16(13-6-4-5-7-17(13)26-20)23-19(27)22-15-10-12(18(24)25-3)8-9-14(15)21/h4-10,16H,11H2,1-3H3,(H2,22,23,27)/t16-/m0/s1
InChIKeyQGICTDAONFAVAV-INIZCTEOSA-N
MW404.92 g/mol
LogP4.72
Rot. Bonds3

About methyl 4-chloro-3-[[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate

methyl 4-chloro-3-[[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate (PubChem CID 100684829) has the molecular formula C20H21ClN2O3S and a molecular weight of 404.92 g/mol. Its IUPAC name is methyl 4-chloro-3-[[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate
PubChem CID100684829
Molecular FormulaC20H21ClN2O3S
Molecular Weight404.92 g/mol
Exact Mass404.10
IUPAC Namemethyl 4-chloro-3-[[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=S)N[C@H]2CC(C)(C)Oc3ccccc32)c1
InChIInChI=1S/C20H21ClN2O3S/c1-20(2)11-16(13-6-4-5-7-17(13)26-20)23-19(27)22-15-10-12(18(24)25-3)8-9-14(15)21/h4-10,16H,11H2,1-3H3,(H2,22,23,27)/t16-/m0/s1
InChIKeyQGICTDAONFAVAV-INIZCTEOSA-N
XLogP4.72
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-chloro-3-[[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate with MolForge

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Related Compounds

methyl 4-methyl-3-[[(4R)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate
CID 100718321
methyl 4-methyl-3-[(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]benzoate
CID 133215928
ethyl 3-[[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]-4-methylbenzoate
CID 100721507
1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methoxyphenyl)thiourea
CID 100684096
1-(4-chlorophenyl)-3-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]urea
CID 94052781
methyl 2-methyl-3-[(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]benzoate
CID 133215933
methyl 2-methyl-3-[[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate
CID 100719812
1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methylphenyl)thiourea
CID 100683778
5-bromo-2-chloro-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide
CID 133164751
3-chloro-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-4-ethoxybenzamide
CID 133166366
methyl 4-chloro-3-[[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioylamino]benzoate
CID 100728860
methyl 4-chloro-3-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)carbamothioylamino]benzoate
CID 133216368

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate (CID 100684829) is methyl 4-chloro-3-[[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate is COC(=O)c1ccc(Cl)c(NC(=S)N[C@H]2CC(C)(C)Oc3ccccc32)c1.
What is the InChIKey of methyl 4-chloro-3-[[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate?
The InChIKey is QGICTDAONFAVAV-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21ClN2O3S/c1-20(2)11-16(13-6-4-5-7-17(13)26-20)23-19(27)22-15-10-12(18(24)25-3)8-9-14(15)21/h4-10,16H,11H2,1-3H3,(H2,22,23,27)/t16-/m0/s1.
What are the key properties of methyl 4-chloro-3-[[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate?
methyl 4-chloro-3-[[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate has a molecular weight of 404.92 g/mol, XLogP of 4.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate is sourced from PubChem (CID 100684829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).