1-(4-amino-4-sulfanylidenebutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea

C12H14F3N3OS — CID 62092794

IUPAC1-(4-amino-4-sulfanylidenebutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESCC(CC(N)=S)NC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C12H14F3N3OS/c1-7(6-10(16)20)17-11(19)18-9-5-3-2-4-8(9)12(13,14)15/h2-5,7H,6H2,1H3,(H2,16,20)(H2,17,18,19)
InChIKeyUGVHGSMZHFFJCW-UHFFFAOYSA-N
MW305.32 g/mol
LogP2.89
Rot. Bonds4

About 1-(4-amino-4-sulfanylidenebutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea

1-(4-amino-4-sulfanylidenebutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 62092794) has the molecular formula C12H14F3N3OS and a molecular weight of 305.32 g/mol. Its IUPAC name is 1-(4-amino-4-sulfanylidenebutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-amino-4-sulfanylidenebutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID62092794
Molecular FormulaC12H14F3N3OS
Molecular Weight305.32 g/mol
Exact Mass305.08
IUPAC Name1-(4-amino-4-sulfanylidenebutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESCC(CC(N)=S)NC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C12H14F3N3OS/c1-7(6-10(16)20)17-11(19)18-9-5-3-2-4-8(9)12(13,14)15/h2-5,7H,6H2,1H3,(H2,16,20)(H2,17,18,19)
InChIKeyUGVHGSMZHFFJCW-UHFFFAOYSA-N
XLogP2.89
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-1-hydroxypropan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 79023676
1-[(2S)-3-methylbutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 51944178
1-carbamothioyl-3-[2-(trifluoromethyl)phenyl]urea
CID 134125791
1-(1-amino-1-hydroxyiminobutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 61314622
1-pentan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19652324
1-(1-amino-3-methoxypropan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 106181144
1-heptan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19650949
2-[[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-propan-2-ylamino]acetamide
CID 40760123
1-(4-amino-1-methoxybutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 106153716
3-methyl-N-(2-phenylethyl)-2-[[2-(trifluoromethyl)phenyl]carbamoylamino]butanamide
CID 42703737
2-methoxy-N-[2-(trifluoromethyl)phenyl]propanamide
CID 113225450
N,N'-bis[2-(trifluoromethyl)phenyl]oxamide
CID 3696493

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-4-sulfanylidenebutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(4-amino-4-sulfanylidenebutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea (CID 62092794) is 1-(4-amino-4-sulfanylidenebutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(4-amino-4-sulfanylidenebutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(4-amino-4-sulfanylidenebutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea is CC(CC(N)=S)NC(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-(4-amino-4-sulfanylidenebutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is UGVHGSMZHFFJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3OS/c1-7(6-10(16)20)17-11(19)18-9-5-3-2-4-8(9)12(13,14)15/h2-5,7H,6H2,1H3,(H2,16,20)(H2,17,18,19).
What are the key properties of 1-(4-amino-4-sulfanylidenebutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea?
1-(4-amino-4-sulfanylidenebutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 305.32 g/mol, XLogP of 2.89, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-4-sulfanylidenebutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 62092794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).