methyl 4-chloro-3-[[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioylamino]benzoate

C20H21ClN2O3S — CID 100728860

IUPACmethyl 4-chloro-3-[[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=S)N[C@H]2CCCc3cc(OC)ccc32)c1
InChIInChI=1S/C20H21ClN2O3S/c1-25-14-7-8-15-12(10-14)4-3-5-17(15)22-20(27)23-18-11-13(19(24)26-2)6-9-16(18)21/h6-11,17H,3-5H2,1-2H3,(H2,22,23,27)/t17-/m0/s1
InChIKeyLZEFQUFLCCYCGY-KRWDZBQOSA-N
MW404.92 g/mol
LogP4.50
Rot. Bonds4

About methyl 4-chloro-3-[[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioylamino]benzoate

methyl 4-chloro-3-[[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioylamino]benzoate (PubChem CID 100728860) has the molecular formula C20H21ClN2O3S and a molecular weight of 404.92 g/mol. Its IUPAC name is methyl 4-chloro-3-[[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioylamino]benzoate
PubChem CID100728860
Molecular FormulaC20H21ClN2O3S
Molecular Weight404.92 g/mol
Exact Mass404.10
IUPAC Namemethyl 4-chloro-3-[[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=S)N[C@H]2CCCc3cc(OC)ccc32)c1
InChIInChI=1S/C20H21ClN2O3S/c1-25-14-7-8-15-12(10-14)4-3-5-17(15)22-20(27)23-18-11-13(19(24)26-2)6-9-16(18)21/h6-11,17H,3-5H2,1-2H3,(H2,22,23,27)/t17-/m0/s1
InChIKeyLZEFQUFLCCYCGY-KRWDZBQOSA-N
XLogP4.50
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 54.50
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-[[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioylamino]benzoate with MolForge

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Related Compounds

methyl 4-chloro-3-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)carbamothioylamino]benzoate
CID 133216368
methyl 3-[[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioylamino]-4-methylbenzoate
CID 100728611
methyl 3-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)carbamothioylamino]benzoate
CID 133216370
1-(3-chloro-4-methoxyphenyl)-3-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 100728492
1-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-propan-2-ylphenyl)thiourea
CID 100728152
1-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(3-methylphenyl)thiourea
CID 100728041
1-(3-bromophenyl)-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 133216340
1-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(3-methylphenyl)thiourea
CID 100728030
1-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100729084
1-[(4-chlorophenyl)methyl]-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 59088067
1-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(3-propan-2-yloxyphenyl)thiourea
CID 133216380
1-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100728721

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioylamino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioylamino]benzoate (CID 100728860) is methyl 4-chloro-3-[[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioylamino]benzoate is COC(=O)c1ccc(Cl)c(NC(=S)N[C@H]2CCCc3cc(OC)ccc32)c1.
What is the InChIKey of methyl 4-chloro-3-[[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioylamino]benzoate?
The InChIKey is LZEFQUFLCCYCGY-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21ClN2O3S/c1-25-14-7-8-15-12(10-14)4-3-5-17(15)22-20(27)23-18-11-13(19(24)26-2)6-9-16(18)21/h6-11,17H,3-5H2,1-2H3,(H2,22,23,27)/t17-/m0/s1.
What are the key properties of methyl 4-chloro-3-[[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioylamino]benzoate?
methyl 4-chloro-3-[[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioylamino]benzoate has a molecular weight of 404.92 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioylamino]benzoate is sourced from PubChem (CID 100728860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).