1-(3-chloro-4-methoxyphenyl)-3-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea

C19H21ClN2O2S — CID 100728492

IUPAC1-(3-chloro-4-methoxyphenyl)-3-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
SMILESCOc1ccc2c(c1)CCC[C@H]2NC(=S)Nc1ccc(OC)c(Cl)c1
InChIInChI=1S/C19H21ClN2O2S/c1-23-14-7-8-15-12(10-14)4-3-5-17(15)22-19(25)21-13-6-9-18(24-2)16(20)11-13/h6-11,17H,3-5H2,1-2H3,(H2,21,22,25)/t17-/m1/s1
InChIKeyZSHYJYHRGNAPGA-QGZVFWFLSA-N
MW376.91 g/mol
LogP4.72
Rot. Bonds4

About 1-(3-chloro-4-methoxyphenyl)-3-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea

1-(3-chloro-4-methoxyphenyl)-3-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea (PubChem CID 100728492) has the molecular formula C19H21ClN2O2S and a molecular weight of 376.91 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
PubChem CID100728492
Molecular FormulaC19H21ClN2O2S
Molecular Weight376.91 g/mol
Exact Mass376.10
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
SMILESCOc1ccc2c(c1)CCC[C@H]2NC(=S)Nc1ccc(OC)c(Cl)c1
InChIInChI=1S/C19H21ClN2O2S/c1-23-14-7-8-15-12(10-14)4-3-5-17(15)22-19(25)21-13-6-9-18(24-2)16(20)11-13/h6-11,17H,3-5H2,1-2H3,(H2,21,22,25)/t17-/m1/s1
InChIKeyZSHYJYHRGNAPGA-QGZVFWFLSA-N
XLogP4.72
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 54.72
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

1-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-propan-2-ylphenyl)thiourea
CID 100728152
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
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
1-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100728721
methyl 3-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)carbamothioylamino]benzoate
CID 133216370
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-(4-methoxyphenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 19652714

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea (CID 100728492) is 1-(3-chloro-4-methoxyphenyl)-3-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea is COc1ccc2c(c1)CCC[C@H]2NC(=S)Nc1ccc(OC)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea?
The InChIKey is ZSHYJYHRGNAPGA-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H21ClN2O2S/c1-23-14-7-8-15-12(10-14)4-3-5-17(15)22-19(25)21-13-6-9-18(24-2)16(20)11-13/h6-11,17H,3-5H2,1-2H3,(H2,21,22,25)/t17-/m1/s1.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea?
1-(3-chloro-4-methoxyphenyl)-3-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea has a molecular weight of 376.91 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea is sourced from PubChem (CID 100728492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).