1-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]thiourea

C19H18F3N3O2S — CID 100613872

IUPAC1-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESO=C(C[C@H]1OCCc2ccccc21)NNC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C19H18F3N3O2S/c20-19(21,22)14-7-3-4-8-15(14)23-18(28)25-24-17(26)11-16-13-6-2-1-5-12(13)9-10-27-16/h1-8,16H,9-11H2,(H,24,26)(H2,23,25,28)/t16-/m1/s1
InChIKeyBYZADDOOEPLWDQ-MRXNPFEDSA-N
MW409.43 g/mol
LogP3.73
Rot. Bonds3

About 1-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]thiourea

1-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 100613872) has the molecular formula C19H18F3N3O2S and a molecular weight of 409.43 g/mol. Its IUPAC name is 1-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID100613872
Molecular FormulaC19H18F3N3O2S
Molecular Weight409.43 g/mol
Exact Mass409.11
IUPAC Name1-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESO=C(C[C@H]1OCCc2ccccc21)NNC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C19H18F3N3O2S/c20-19(21,22)14-7-3-4-8-15(14)23-18(28)25-24-17(26)11-16-13-6-2-1-5-12(13)9-10-27-16/h1-8,16H,9-11H2,(H,24,26)(H2,23,25,28)/t16-/m1/s1
InChIKeyBYZADDOOEPLWDQ-MRXNPFEDSA-N
XLogP3.73
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dihydro-1H-isochromen-1-yl)-N-[[2-(hydroxymethyl)phenyl]methyl]acetamide
CID 111386279
1-(cyclopropanecarbonylamino)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2730250
2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-(2-pyrrol-1-ylethyl)acetamide
CID 95784485
1-[(2-thiophen-3-ylacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 9112447
1-[(2-benzylsulfanylacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2209458
N-cyclopropyl-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 95628255
1-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17373031
2-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-2-methylbutanoic acid
CID 119199061
2-(3,4-dihydro-1H-isochromen-1-yl)-N-[2-(methylamino)propyl]acetamide;hydrochloride
CID 120826800
2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(2-pyrazol-1-yl-3-pyridinyl)acetamide
CID 124563133
1-[2-(oxolan-2-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 62542838
2-cyclopropyl-2-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]acetic acid
CID 119213291

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]thiourea (CID 100613872) is 1-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]thiourea is O=C(C[C@H]1OCCc2ccccc21)NNC(=S)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is BYZADDOOEPLWDQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H18F3N3O2S/c20-19(21,22)14-7-3-4-8-15(14)23-18(28)25-24-17(26)11-16-13-6-2-1-5-12(13)9-10-27-16/h1-8,16H,9-11H2,(H,24,26)(H2,23,25,28)/t16-/m1/s1.
What are the key properties of 1-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]thiourea?
1-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 409.43 g/mol, XLogP of 3.73, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 100613872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).