1-(3-bromophenyl)-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)thiourea

C18H19BrN2OS — CID 133216340

IUPAC1-(3-bromophenyl)-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
SMILESCOc1ccc2c(c1)CCCC2NC(=S)Nc1cccc(Br)c1
InChIInChI=1S/C18H19BrN2OS/c1-22-15-8-9-16-12(10-15)4-2-7-17(16)21-18(23)20-14-6-3-5-13(19)11-14/h3,5-6,8-11,17H,2,4,7H2,1H3,(H2,20,21,23)
InChIKeyCFDLFKHWBACMRH-UHFFFAOYSA-N
MW391.33 g/mol
LogP4.82
Rot. Bonds3

About 1-(3-bromophenyl)-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)thiourea

1-(3-bromophenyl)-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)thiourea (PubChem CID 133216340) has the molecular formula C18H19BrN2OS and a molecular weight of 391.33 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)thiourea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
PubChem CID133216340
Molecular FormulaC18H19BrN2OS
Molecular Weight391.33 g/mol
Exact Mass390.04
IUPAC Name1-(3-bromophenyl)-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
SMILESCOc1ccc2c(c1)CCCC2NC(=S)Nc1cccc(Br)c1
InChIInChI=1S/C18H19BrN2OS/c1-22-15-8-9-16-12(10-15)4-2-7-17(16)21-18(23)20-14-6-3-5-13(19)11-14/h3,5-6,8-11,17H,2,4,7H2,1H3,(H2,20,21,23)
InChIKeyCFDLFKHWBACMRH-UHFFFAOYSA-N
XLogP4.82
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.33
LogP ≤ 54.82
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-[(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
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
1-(3-chloro-4-methoxyphenyl)-3-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 100728492
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-(1,3-benzodioxol-5-yl)-3-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 100728417
1-(3-methoxyphenyl)-3-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 29028111
1-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100728721
1-(4-methoxyphenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 19652714
methyl 3-[[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]carbamothioylamino]-4-methylbenzoate
CID 100728611

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)thiourea?
The IUPAC name of 1-(3-bromophenyl)-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)thiourea (CID 133216340) is 1-(3-bromophenyl)-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)thiourea.
What is the SMILES notation for 1-(3-bromophenyl)-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)thiourea?
The canonical SMILES for 1-(3-bromophenyl)-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)thiourea is COc1ccc2c(c1)CCCC2NC(=S)Nc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)thiourea?
The InChIKey is CFDLFKHWBACMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2OS/c1-22-15-8-9-16-12(10-15)4-2-7-17(16)21-18(23)20-14-6-3-5-13(19)11-14/h3,5-6,8-11,17H,2,4,7H2,1H3,(H2,20,21,23).
What are the key properties of 1-(3-bromophenyl)-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)thiourea?
1-(3-bromophenyl)-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)thiourea has a molecular weight of 391.33 g/mol, XLogP of 4.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)thiourea is sourced from PubChem (CID 133216340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).