1-(1-amino-1-sulfanylidenebutan-2-yl)-3-(4-fluorophenyl)urea

C11H14FN3OS — CID 61124797

IUPAC1-(1-amino-1-sulfanylidenebutan-2-yl)-3-(4-fluorophenyl)urea
SMILESCCC(NC(=O)Nc1ccc(F)cc1)C(N)=S
InChIInChI=1S/C11H14FN3OS/c1-2-9(10(13)17)15-11(16)14-8-5-3-7(12)4-6-8/h3-6,9H,2H2,1H3,(H2,13,17)(H2,14,15,16)
InChIKeyNNDYQEQSJMATEK-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.01
Rot. Bonds4

About 1-(1-amino-1-sulfanylidenebutan-2-yl)-3-(4-fluorophenyl)urea

1-(1-amino-1-sulfanylidenebutan-2-yl)-3-(4-fluorophenyl)urea (PubChem CID 61124797) has the molecular formula C11H14FN3OS and a molecular weight of 255.32 g/mol. Its IUPAC name is 1-(1-amino-1-sulfanylidenebutan-2-yl)-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-(1-amino-1-sulfanylidenebutan-2-yl)-3-(4-fluorophenyl)urea
PubChem CID61124797
Molecular FormulaC11H14FN3OS
Molecular Weight255.32 g/mol
Exact Mass255.08
IUPAC Name1-(1-amino-1-sulfanylidenebutan-2-yl)-3-(4-fluorophenyl)urea
SMILESCCC(NC(=O)Nc1ccc(F)cc1)C(N)=S
InChIInChI=1S/C11H14FN3OS/c1-2-9(10(13)17)15-11(16)14-8-5-3-7(12)4-6-8/h3-6,9H,2H2,1H3,(H2,13,17)(H2,14,15,16)
InChIKeyNNDYQEQSJMATEK-UHFFFAOYSA-N
XLogP2.01
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.01
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-(1-amino-1-sulfanylidenebutan-2-yl)-3-(4-methylphenyl)urea
CID 61122605
(2S)-4-amino-2-[(4-fluorophenyl)carbamoylamino]-4-oxobutanoic acid
CID 30045195
(2S)-N-(4-fluorophenyl)-2-methylbutanamide
CID 838022
1-[(2R)-1-ethylsulfonylpropan-2-yl]-3-(4-fluorophenyl)urea
CID 95626056
N-(1-amino-1-sulfanylidenebutan-2-yl)-2,6-difluoro-3-methylbenzamide
CID 82814814
(2R)-2-[(4-fluorophenyl)carbamoylamino]propanoic acid
CID 20848024
1-(4-fluorophenyl)-3-(4-hydroxypentan-2-yl)urea
CID 113376612
2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 61181255
N-(1-amino-1-sulfanylidenebutan-2-yl)-2-bromo-6-fluorobenzamide
CID 114559235
N-(1-amino-1-sulfanylidenebutan-2-yl)-2-(2-fluorophenyl)acetamide
CID 61118898
1-[4-(aminomethyl)phenyl]-3-[1-(4-fluorophenyl)ethyl]urea
CID 61499885
N-(4-fluorophenyl)-2-[4-(2-methylpropanoylamino)anilino]butanamide
CID 42926088

Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-1-sulfanylidenebutan-2-yl)-3-(4-fluorophenyl)urea?
The IUPAC name of 1-(1-amino-1-sulfanylidenebutan-2-yl)-3-(4-fluorophenyl)urea (CID 61124797) is 1-(1-amino-1-sulfanylidenebutan-2-yl)-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-(1-amino-1-sulfanylidenebutan-2-yl)-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-(1-amino-1-sulfanylidenebutan-2-yl)-3-(4-fluorophenyl)urea is CCC(NC(=O)Nc1ccc(F)cc1)C(N)=S.
What is the InChIKey of 1-(1-amino-1-sulfanylidenebutan-2-yl)-3-(4-fluorophenyl)urea?
The InChIKey is NNDYQEQSJMATEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3OS/c1-2-9(10(13)17)15-11(16)14-8-5-3-7(12)4-6-8/h3-6,9H,2H2,1H3,(H2,13,17)(H2,14,15,16).
What are the key properties of 1-(1-amino-1-sulfanylidenebutan-2-yl)-3-(4-fluorophenyl)urea?
1-(1-amino-1-sulfanylidenebutan-2-yl)-3-(4-fluorophenyl)urea has a molecular weight of 255.32 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-amino-1-sulfanylidenebutan-2-yl)-3-(4-fluorophenyl)urea is sourced from PubChem (CID 61124797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).