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

C19H19F3N2OS — CID 100728721

IUPAC1-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESCOc1ccc2c(c1)CCC[C@@H]2NC(=S)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H19F3N2OS/c1-25-15-9-10-16-12(11-15)3-2-4-17(16)24-18(26)23-14-7-5-13(6-8-14)19(20,21)22/h5-11,17H,2-4H2,1H3,(H2,23,24,26)/t17-/m0/s1
InChIKeyHUPYTFZXEWPVHM-KRWDZBQOSA-N
MW380.44 g/mol
LogP5.08
Rot. Bonds3

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

1-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[4-(trifluoromethyl)phenyl]thiourea (PubChem CID 100728721) has the molecular formula C19H19F3N2OS and a molecular weight of 380.44 g/mol. Its IUPAC name is 1-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[4-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[4-(trifluoromethyl)phenyl]thiourea
PubChem CID100728721
Molecular FormulaC19H19F3N2OS
Molecular Weight380.44 g/mol
Exact Mass380.12
IUPAC Name1-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESCOc1ccc2c(c1)CCC[C@@H]2NC(=S)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H19F3N2OS/c1-25-15-9-10-16-12(11-15)3-2-4-17(16)24-18(26)23-14-7-5-13(6-8-14)19(20,21)22/h5-11,17H,2-4H2,1H3,(H2,23,24,26)/t17-/m0/s1
InChIKeyHUPYTFZXEWPVHM-KRWDZBQOSA-N
XLogP5.08
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.44
LogP ≤ 55.08
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-(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-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100641487
1-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(3-methylphenyl)thiourea
CID 100728041
1-(3-bromophenyl)-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 133216340
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
1-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(3-propan-2-yloxyphenyl)thiourea
CID 133216380
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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[4-(trifluoromethyl)phenyl]thiourea (CID 100728721) is 1-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[4-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[4-(trifluoromethyl)phenyl]thiourea is COc1ccc2c(c1)CCC[C@@H]2NC(=S)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The InChIKey is HUPYTFZXEWPVHM-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19F3N2OS/c1-25-15-9-10-16-12(11-15)3-2-4-17(16)24-18(26)23-14-7-5-13(6-8-14)19(20,21)22/h5-11,17H,2-4H2,1H3,(H2,23,24,26)/t17-/m0/s1.
What are the key properties of 1-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[4-(trifluoromethyl)phenyl]thiourea?
1-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[4-(trifluoromethyl)phenyl]thiourea has a molecular weight of 380.44 g/mol, XLogP of 5.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 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-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 100728721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).