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

C21H26N2OS — CID 100728152

IUPAC1-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-propan-2-ylphenyl)thiourea
SMILESCOc1ccc2c(c1)CCC[C@H]2NC(=S)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C21H26N2OS/c1-14(2)15-7-9-17(10-8-15)22-21(25)23-20-6-4-5-16-13-18(24-3)11-12-19(16)20/h7-14,20H,4-6H2,1-3H3,(H2,22,23,25)/t20-/m1/s1
InChIKeyDAMDHEZIPNOFBA-HXUWFJFHSA-N
MW354.52 g/mol
LogP5.18
Rot. Bonds4

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

1-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 100728152) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is 1-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-propan-2-ylphenyl)thiourea
PubChem CID100728152
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC Name1-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-propan-2-ylphenyl)thiourea
SMILESCOc1ccc2c(c1)CCC[C@H]2NC(=S)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C21H26N2OS/c1-14(2)15-7-9-17(10-8-15)22-21(25)23-20-6-4-5-16-13-18(24-3)11-12-19(16)20/h7-14,20H,4-6H2,1-3H3,(H2,22,23,25)/t20-/m1/s1
InChIKeyDAMDHEZIPNOFBA-HXUWFJFHSA-N
XLogP5.18
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.52
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100729084
1-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100728721
1-(3-chloro-4-methoxyphenyl)-3-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 100728492
1-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(3-propan-2-yloxyphenyl)thiourea
CID 133216380
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-(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-[(4-chlorophenyl)methyl]-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 59088067
methyl 4-chloro-3-[[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioylamino]benzoate
CID 100728860

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-propan-2-ylphenyl)thiourea (CID 100728152) is 1-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-propan-2-ylphenyl)thiourea is COc1ccc2c(c1)CCC[C@H]2NC(=S)Nc1ccc(C(C)C)cc1.
What is the InChIKey of 1-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is DAMDHEZIPNOFBA-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-14(2)15-7-9-17(10-8-15)22-21(25)23-20-6-4-5-16-13-18(24-3)11-12-19(16)20/h7-14,20H,4-6H2,1-3H3,(H2,22,23,25)/t20-/m1/s1.
What are the key properties of 1-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-propan-2-ylphenyl)thiourea?
1-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 354.52 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 100728152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).