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

C20H22N2O3S — CID 133216370

IUPACmethyl 3-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)carbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)NC2CCCc3cc(OC)ccc32)c1
InChIInChI=1S/C20H22N2O3S/c1-24-16-9-10-17-13(12-16)5-4-8-18(17)22-20(26)21-15-7-3-6-14(11-15)19(23)25-2/h3,6-7,9-12,18H,4-5,8H2,1-2H3,(H2,21,22,26)
InChIKeyRPZIJQFNFCLVQK-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.85
Rot. Bonds4

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

methyl 3-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)carbamothioylamino]benzoate (PubChem CID 133216370) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is methyl 3-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)carbamothioylamino]benzoate
PubChem CID133216370
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Namemethyl 3-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)carbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)NC2CCCc3cc(OC)ccc32)c1
InChIInChI=1S/C20H22N2O3S/c1-24-16-9-10-17-13(12-16)5-4-8-18(17)22-20(26)21-15-7-3-6-14(11-15)19(23)25-2/h3,6-7,9-12,18H,4-5,8H2,1-2H3,(H2,21,22,26)
InChIKeyRPZIJQFNFCLVQK-UHFFFAOYSA-N
XLogP3.85
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromophenyl)-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 133216340
1-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(3-methylphenyl)thiourea
CID 100728041
1-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(3-methylphenyl)thiourea
CID 100728030
methyl 3-[[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioylamino]-4-methylbenzoate
CID 100728611
1-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(3-propan-2-yloxyphenyl)thiourea
CID 133216380
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
1-(3-methoxyphenyl)-3-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 29028111
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-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100729084
1-(1,3-benzodioxol-5-yl)-3-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 100728417

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)carbamothioylamino]benzoate?
The IUPAC name of methyl 3-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)carbamothioylamino]benzoate (CID 133216370) is methyl 3-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)carbamothioylamino]benzoate.
What is the SMILES notation for methyl 3-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)carbamothioylamino]benzoate?
The canonical SMILES for methyl 3-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)carbamothioylamino]benzoate is COC(=O)c1cccc(NC(=S)NC2CCCc3cc(OC)ccc32)c1.
What is the InChIKey of methyl 3-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)carbamothioylamino]benzoate?
The InChIKey is RPZIJQFNFCLVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-24-16-9-10-17-13(12-16)5-4-8-18(17)22-20(26)21-15-7-3-6-14(11-15)19(23)25-2/h3,6-7,9-12,18H,4-5,8H2,1-2H3,(H2,21,22,26).
What are the key properties of methyl 3-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)carbamothioylamino]benzoate?
methyl 3-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)carbamothioylamino]benzoate has a molecular weight of 370.47 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)carbamothioylamino]benzoate is sourced from PubChem (CID 133216370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).