1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-3,3-dimethylbutan-2-yl]thiourea

C14H20F2N2S2 — CID 2319011

IUPAC1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-3,3-dimethylbutan-2-yl]thiourea
SMILESC[C@H](NC(=S)Nc1ccc(SC(F)F)cc1)C(C)(C)C
InChIInChI=1S/C14H20F2N2S2/c1-9(14(2,3)4)17-13(19)18-10-5-7-11(8-6-10)20-12(15)16/h5-9,12H,1-4H3,(H2,17,18,19)/t9-/m0/s1
InChIKeyRDIJRRGZZARMTJ-VIFPVBQESA-N
MW318.46 g/mol
LogP4.72
Rot. Bonds4

About 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-3,3-dimethylbutan-2-yl]thiourea

1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-3,3-dimethylbutan-2-yl]thiourea (PubChem CID 2319011) has the molecular formula C14H20F2N2S2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-3,3-dimethylbutan-2-yl]thiourea.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-3,3-dimethylbutan-2-yl]thiourea
PubChem CID2319011
Molecular FormulaC14H20F2N2S2
Molecular Weight318.46 g/mol
Exact Mass318.10
IUPAC Name1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-3,3-dimethylbutan-2-yl]thiourea
SMILESC[C@H](NC(=S)Nc1ccc(SC(F)F)cc1)C(C)(C)C
InChIInChI=1S/C14H20F2N2S2/c1-9(14(2,3)4)17-13(19)18-10-5-7-11(8-6-10)20-12(15)16/h5-9,12H,1-4H3,(H2,17,18,19)/t9-/m0/s1
InChIKeyRDIJRRGZZARMTJ-VIFPVBQESA-N
XLogP4.72
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-3,3-dimethylbutan-2-yl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzhydryl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2434104
1-(3,3-dimethylbutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 4303852
1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-methylbutyl)thiourea
CID 8624669
1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(N-propan-2-ylanilino)phenyl]thiourea
CID 2373479
1-cyclopentyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2373414
N-[4-(difluoromethylsulfanyl)phenyl]-3,3-dimethylbutanamide
CID 112759140
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]thiourea
CID 2373269
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]thiourea
CID 2373270
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,3-dimethylbutan-2-yl)thiourea
CID 3851592
3-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-2,2-dimethylpropanamide
CID 60723044
1-propan-2-yl-3-[4-(propan-2-ylcarbamothioylamino)phenyl]thiourea
CID 163289921
1-[4-(difluoromethylsulfanyl)phenyl]-3-[4-(2-methoxyanilino)phenyl]thiourea
CID 2477157

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-3,3-dimethylbutan-2-yl]thiourea?
The IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-3,3-dimethylbutan-2-yl]thiourea (CID 2319011) is 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-3,3-dimethylbutan-2-yl]thiourea.
What is the SMILES notation for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-3,3-dimethylbutan-2-yl]thiourea?
The canonical SMILES for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-3,3-dimethylbutan-2-yl]thiourea is C[C@H](NC(=S)Nc1ccc(SC(F)F)cc1)C(C)(C)C.
What is the InChIKey of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-3,3-dimethylbutan-2-yl]thiourea?
The InChIKey is RDIJRRGZZARMTJ-VIFPVBQESA-N. The full InChI is InChI=1S/C14H20F2N2S2/c1-9(14(2,3)4)17-13(19)18-10-5-7-11(8-6-10)20-12(15)16/h5-9,12H,1-4H3,(H2,17,18,19)/t9-/m0/s1.
What are the key properties of 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-3,3-dimethylbutan-2-yl]thiourea?
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-3,3-dimethylbutan-2-yl]thiourea has a molecular weight of 318.46 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-3,3-dimethylbutan-2-yl]thiourea is sourced from PubChem (CID 2319011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).