1-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-propan-2-yloxyphenyl)thiourea

C21H26N2O2S — CID 100729084

IUPAC1-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-propan-2-yloxyphenyl)thiourea
SMILESCOc1ccc2c(c1)CCC[C@@H]2NC(=S)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C21H26N2O2S/c1-14(2)25-17-9-7-16(8-10-17)22-21(26)23-20-6-4-5-15-13-18(24-3)11-12-19(15)20/h7-14,20H,4-6H2,1-3H3,(H2,22,23,26)/t20-/m0/s1
InChIKeyZPMVYIKKSRVVIF-FQEVSTJZSA-N
MW370.52 g/mol
LogP4.85
Rot. Bonds5

About 1-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-propan-2-yloxyphenyl)thiourea

1-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-propan-2-yloxyphenyl)thiourea (PubChem CID 100729084) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is 1-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-propan-2-yloxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-propan-2-yloxyphenyl)thiourea
PubChem CID100729084
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC Name1-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-propan-2-yloxyphenyl)thiourea
SMILESCOc1ccc2c(c1)CCC[C@@H]2NC(=S)Nc1ccc(OC(C)C)cc1
InChIInChI=1S/C21H26N2O2S/c1-14(2)25-17-9-7-16(8-10-17)22-21(26)23-20-6-4-5-15-13-18(24-3)11-12-19(15)20/h7-14,20H,4-6H2,1-3H3,(H2,22,23,26)/t20-/m0/s1
InChIKeyZPMVYIKKSRVVIF-FQEVSTJZSA-N
XLogP4.85
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 54.85
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-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(3-propan-2-yloxyphenyl)thiourea
CID 133216380
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-(trifluoromethyl)phenyl]thiourea
CID 100728721
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-(3-chloro-4-methoxyphenyl)-3-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 100728492
1-(1,3-benzodioxol-5-yl)-3-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 100728417
1-(4-methoxyphenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 19652714
methyl 3-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)carbamothioylamino]benzoate
CID 133216370
1-(3-methoxyphenyl)-3-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 29028111
(2R)-2-amino-N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 119289450

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-propan-2-yloxyphenyl)thiourea?
The IUPAC name of 1-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-propan-2-yloxyphenyl)thiourea (CID 100729084) is 1-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-propan-2-yloxyphenyl)thiourea.
What is the SMILES notation for 1-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-propan-2-yloxyphenyl)thiourea?
The canonical SMILES for 1-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-propan-2-yloxyphenyl)thiourea is COc1ccc2c(c1)CCC[C@@H]2NC(=S)Nc1ccc(OC(C)C)cc1.
What is the InChIKey of 1-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-propan-2-yloxyphenyl)thiourea?
The InChIKey is ZPMVYIKKSRVVIF-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-14(2)25-17-9-7-16(8-10-17)22-21(26)23-20-6-4-5-15-13-18(24-3)11-12-19(15)20/h7-14,20H,4-6H2,1-3H3,(H2,22,23,26)/t20-/m0/s1.
What are the key properties of 1-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-propan-2-yloxyphenyl)thiourea?
1-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-propan-2-yloxyphenyl)thiourea has a molecular weight of 370.52 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-propan-2-yloxyphenyl)thiourea is sourced from PubChem (CID 100729084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).