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

C21H24N2O3S — CID 100728611

IUPACmethyl 3-[[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=S)N[C@H]2CCCc3cc(OC)ccc32)c1
InChIInChI=1S/C21H24N2O3S/c1-13-7-8-15(20(24)26-3)12-19(13)23-21(27)22-18-6-4-5-14-11-16(25-2)9-10-17(14)18/h7-12,18H,4-6H2,1-3H3,(H2,22,23,27)/t18-/m0/s1
InChIKeyWFFGQELZGDQWNW-SFHVURJKSA-N
MW384.50 g/mol
LogP4.15
Rot. Bonds4

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

methyl 3-[[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioylamino]-4-methylbenzoate (PubChem CID 100728611) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is methyl 3-[[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioylamino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioylamino]-4-methylbenzoate
PubChem CID100728611
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Namemethyl 3-[[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=S)N[C@H]2CCCc3cc(OC)ccc32)c1
InChIInChI=1S/C21H24N2O3S/c1-13-7-8-15(20(24)26-3)12-19(13)23-21(27)22-18-6-4-5-14-11-16(25-2)9-10-17(14)18/h7-12,18H,4-6H2,1-3H3,(H2,22,23,27)/t18-/m0/s1
InChIKeyWFFGQELZGDQWNW-SFHVURJKSA-N
XLogP4.15
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioylamino]-4-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
methyl 3-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)carbamothioylamino]benzoate
CID 133216370
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
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-(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-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(3-propan-2-yloxyphenyl)thiourea
CID 133216380
N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2,4-dimethylbenzamide
CID 133200269
1-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100728721
methyl 4-methyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzoate
CID 8659762

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioylamino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioylamino]-4-methylbenzoate (CID 100728611) is methyl 3-[[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioylamino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioylamino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioylamino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=S)N[C@H]2CCCc3cc(OC)ccc32)c1.
What is the InChIKey of methyl 3-[[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioylamino]-4-methylbenzoate?
The InChIKey is WFFGQELZGDQWNW-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-13-7-8-15(20(24)26-3)12-19(13)23-21(27)22-18-6-4-5-14-11-16(25-2)9-10-17(14)18/h7-12,18H,4-6H2,1-3H3,(H2,22,23,27)/t18-/m0/s1.
What are the key properties of methyl 3-[[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioylamino]-4-methylbenzoate?
methyl 3-[[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioylamino]-4-methylbenzoate has a molecular weight of 384.50 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioylamino]-4-methylbenzoate is sourced from PubChem (CID 100728611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).