1-[2-(difluoromethoxy)phenyl]-3-[(2S)-3,3-dimethylbutan-2-yl]thiourea

C14H20F2N2OS — CID 2384385

IUPAC1-[2-(difluoromethoxy)phenyl]-3-[(2S)-3,3-dimethylbutan-2-yl]thiourea
SMILESC[C@H](NC(=S)Nc1ccccc1OC(F)F)C(C)(C)C
InChIInChI=1S/C14H20F2N2OS/c1-9(14(2,3)4)17-13(20)18-10-7-5-6-8-11(10)19-12(15)16/h5-9,12H,1-4H3,(H2,17,18,20)/t9-/m0/s1
InChIKeyHVSIKBYHUDFOEQ-VIFPVBQESA-N
MW302.39 g/mol
LogP4.01
Rot. Bonds4

About 1-[2-(difluoromethoxy)phenyl]-3-[(2S)-3,3-dimethylbutan-2-yl]thiourea

1-[2-(difluoromethoxy)phenyl]-3-[(2S)-3,3-dimethylbutan-2-yl]thiourea (PubChem CID 2384385) has the molecular formula C14H20F2N2OS and a molecular weight of 302.39 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)phenyl]-3-[(2S)-3,3-dimethylbutan-2-yl]thiourea.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)phenyl]-3-[(2S)-3,3-dimethylbutan-2-yl]thiourea
PubChem CID2384385
Molecular FormulaC14H20F2N2OS
Molecular Weight302.39 g/mol
Exact Mass302.13
IUPAC Name1-[2-(difluoromethoxy)phenyl]-3-[(2S)-3,3-dimethylbutan-2-yl]thiourea
SMILESC[C@H](NC(=S)Nc1ccccc1OC(F)F)C(C)(C)C
InChIInChI=1S/C14H20F2N2OS/c1-9(14(2,3)4)17-13(20)18-10-7-5-6-8-11(10)19-12(15)16/h5-9,12H,1-4H3,(H2,17,18,20)/t9-/m0/s1
InChIKeyHVSIKBYHUDFOEQ-VIFPVBQESA-N
XLogP4.01
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 54.01
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-[2-(difluoromethoxy)phenyl]-3-phenylthiourea
CID 3426180
1-[2-(difluoromethoxy)-5-methylphenyl]-3-(2-ethoxyphenyl)thiourea
CID 2205575
1-(4-acetylphenyl)-3-[2-(difluoromethoxy)phenyl]thiourea
CID 17284899
2-amino-N-[2-(difluoromethoxy)phenyl]-3-methylbutanamide
CID 43146665
N-[[2-(difluoromethoxy)phenyl]carbamothioyl]-4-methylbenzamide
CID 3680959
(2S)-2-amino-N-[2-(difluoromethoxy)phenyl]propanamide
CID 61147422
1-[2-(difluoromethoxy)phenyl]-3-(3-ethoxypropyl)thiourea
CID 115570269
N-[[2-(difluoromethoxy)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 22778050
1-[2-(difluoromethoxy)phenyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea
CID 19571852
1-phenyl-3-(2-propan-2-yloxyphenyl)thiourea
CID 17150868
2-chloro-N-[[2-(difluoromethoxy)phenyl]carbamoyl]propanamide
CID 43329114
N-[[2-(difluoromethoxy)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 1396157

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)phenyl]-3-[(2S)-3,3-dimethylbutan-2-yl]thiourea?
The IUPAC name of 1-[2-(difluoromethoxy)phenyl]-3-[(2S)-3,3-dimethylbutan-2-yl]thiourea (CID 2384385) is 1-[2-(difluoromethoxy)phenyl]-3-[(2S)-3,3-dimethylbutan-2-yl]thiourea.
What is the SMILES notation for 1-[2-(difluoromethoxy)phenyl]-3-[(2S)-3,3-dimethylbutan-2-yl]thiourea?
The canonical SMILES for 1-[2-(difluoromethoxy)phenyl]-3-[(2S)-3,3-dimethylbutan-2-yl]thiourea is C[C@H](NC(=S)Nc1ccccc1OC(F)F)C(C)(C)C.
What is the InChIKey of 1-[2-(difluoromethoxy)phenyl]-3-[(2S)-3,3-dimethylbutan-2-yl]thiourea?
The InChIKey is HVSIKBYHUDFOEQ-VIFPVBQESA-N. The full InChI is InChI=1S/C14H20F2N2OS/c1-9(14(2,3)4)17-13(20)18-10-7-5-6-8-11(10)19-12(15)16/h5-9,12H,1-4H3,(H2,17,18,20)/t9-/m0/s1.
What are the key properties of 1-[2-(difluoromethoxy)phenyl]-3-[(2S)-3,3-dimethylbutan-2-yl]thiourea?
1-[2-(difluoromethoxy)phenyl]-3-[(2S)-3,3-dimethylbutan-2-yl]thiourea has a molecular weight of 302.39 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)phenyl]-3-[(2S)-3,3-dimethylbutan-2-yl]thiourea is sourced from PubChem (CID 2384385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).