ethyl 2-chloro-4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamothioylamino)benzoate

C20H21ClN2O2S — CID 133215221

IUPACethyl 2-chloro-4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC2CCCc3ccccc32)cc1Cl
InChIInChI=1S/C20H21ClN2O2S/c1-2-25-19(24)16-11-10-14(12-17(16)21)22-20(26)23-18-9-5-7-13-6-3-4-8-15(13)18/h3-4,6,8,10-12,18H,2,5,7,9H2,1H3,(H2,22,23,26)
InChIKeyKJGSICGOKVVQCR-UHFFFAOYSA-N
MW388.92 g/mol
LogP4.88
Rot. Bonds4

About ethyl 2-chloro-4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamothioylamino)benzoate

ethyl 2-chloro-4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamothioylamino)benzoate (PubChem CID 133215221) has the molecular formula C20H21ClN2O2S and a molecular weight of 388.92 g/mol. Its IUPAC name is ethyl 2-chloro-4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamothioylamino)benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamothioylamino)benzoate
PubChem CID133215221
Molecular FormulaC20H21ClN2O2S
Molecular Weight388.92 g/mol
Exact Mass388.10
IUPAC Nameethyl 2-chloro-4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC2CCCc3ccccc32)cc1Cl
InChIInChI=1S/C20H21ClN2O2S/c1-2-25-19(24)16-11-10-14(12-17(16)21)22-20(26)23-18-9-5-7-13-6-3-4-8-15(13)18/h3-4,6,8,10-12,18H,2,5,7,9H2,1H3,(H2,22,23,26)
InChIKeyKJGSICGOKVVQCR-UHFFFAOYSA-N
XLogP4.88
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-chloro-4-(cyclooctylcarbamothioylamino)benzoate
CID 100663722
1-(3-chloro-4-fluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 3495609
1-(4-chlorophenyl)-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 8669333
ethyl 2-chloro-5-(cyclohexylcarbamothioylamino)benzoate
CID 100583084
1-(3,4-difluorophenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 133214458
1-(4-methoxyphenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 19652714
ethyl 2-chloro-4-(1-phenylethylcarbamothioylamino)benzoate
CID 133197031
2-chloro-4-(methanesulfonamido)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 92678157
1-(2-chlorophenyl)-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 6596704
ethyl N-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]phenyl]carbamate
CID 9210778
1-(2-ethylphenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 19652717
1-(1,3-benzodioxol-5-yl)-3-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 27516454

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamothioylamino)benzoate?
The IUPAC name of ethyl 2-chloro-4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamothioylamino)benzoate (CID 133215221) is ethyl 2-chloro-4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamothioylamino)benzoate.
What is the SMILES notation for ethyl 2-chloro-4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamothioylamino)benzoate?
The canonical SMILES for ethyl 2-chloro-4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamothioylamino)benzoate is CCOC(=O)c1ccc(NC(=S)NC2CCCc3ccccc32)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamothioylamino)benzoate?
The InChIKey is KJGSICGOKVVQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2S/c1-2-25-19(24)16-11-10-14(12-17(16)21)22-20(26)23-18-9-5-7-13-6-3-4-8-15(13)18/h3-4,6,8,10-12,18H,2,5,7,9H2,1H3,(H2,22,23,26).
What are the key properties of ethyl 2-chloro-4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamothioylamino)benzoate?
ethyl 2-chloro-4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamothioylamino)benzoate has a molecular weight of 388.92 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamothioylamino)benzoate is sourced from PubChem (CID 133215221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).