3-[2-(4-carbamothioyl-2-fluoroanilino)ethyl]-1,1-dimethylurea

C12H17FN4OS — CID 83121325

IUPAC3-[2-(4-carbamothioyl-2-fluoroanilino)ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNc1ccc(C(N)=S)cc1F
InChIInChI=1S/C12H17FN4OS/c1-17(2)12(18)16-6-5-15-10-4-3-8(11(14)19)7-9(10)13/h3-4,7,15H,5-6H2,1-2H3,(H2,14,19)(H,16,18)
InChIKeyFAKBZPWNOAYHHK-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.14
Rot. Bonds5

About 3-[2-(4-carbamothioyl-2-fluoroanilino)ethyl]-1,1-dimethylurea

3-[2-(4-carbamothioyl-2-fluoroanilino)ethyl]-1,1-dimethylurea (PubChem CID 83121325) has the molecular formula C12H17FN4OS and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-[2-(4-carbamothioyl-2-fluoroanilino)ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-(4-carbamothioyl-2-fluoroanilino)ethyl]-1,1-dimethylurea
PubChem CID83121325
Molecular FormulaC12H17FN4OS
Molecular Weight284.36 g/mol
Exact Mass284.11
IUPAC Name3-[2-(4-carbamothioyl-2-fluoroanilino)ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNc1ccc(C(N)=S)cc1F
InChIInChI=1S/C12H17FN4OS/c1-17(2)12(18)16-6-5-15-10-4-3-8(11(14)19)7-9(10)13/h3-4,7,15H,5-6H2,1-2H3,(H2,14,19)(H,16,18)
InChIKeyFAKBZPWNOAYHHK-UHFFFAOYSA-N
XLogP1.14
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[cyclopropyl(methyl)amino]ethylamino]-3-fluorobenzenecarbothioamide
CID 62979755
3-fluoro-4-(pentylamino)benzenecarbothioamide
CID 43657742
3-[2-[(5-carbamothioyl-2-pyridinyl)amino]ethyl]-1,1-dimethylurea
CID 83120944
3-amino-4-[2-(dimethylcarbamoylamino)ethylamino]benzoic acid
CID 83115354
N-tert-butyl-2-(4-carbamothioyl-2-fluoroanilino)acetamide
CID 115356360
4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-fluorobenzenecarbothioamide
CID 43657729
3-fluoro-4-(5-methylhexylamino)benzenecarbothioamide
CID 113287511
3-fluoro-4-(2-pyridin-4-ylethylamino)benzenecarbothioamide
CID 54944077
2-(4-carbamothioyl-2-fluoroanilino)-N,N-dimethylpropanamide
CID 54950945
4-[2-(3,5-difluorophenyl)ethylamino]-3-fluorobenzenecarbothioamide
CID 62615080
3-[2-(2-amino-3-fluoroanilino)ethyl]-1,1-dimethylurea
CID 83116888
4-[[1-(dimethylamino)cyclopentyl]methylamino]-3-fluorobenzenecarbothioamide
CID 83121698

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-carbamothioyl-2-fluoroanilino)ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-(4-carbamothioyl-2-fluoroanilino)ethyl]-1,1-dimethylurea (CID 83121325) is 3-[2-(4-carbamothioyl-2-fluoroanilino)ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-(4-carbamothioyl-2-fluoroanilino)ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-(4-carbamothioyl-2-fluoroanilino)ethyl]-1,1-dimethylurea is CN(C)C(=O)NCCNc1ccc(C(N)=S)cc1F.
What is the InChIKey of 3-[2-(4-carbamothioyl-2-fluoroanilino)ethyl]-1,1-dimethylurea?
The InChIKey is FAKBZPWNOAYHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN4OS/c1-17(2)12(18)16-6-5-15-10-4-3-8(11(14)19)7-9(10)13/h3-4,7,15H,5-6H2,1-2H3,(H2,14,19)(H,16,18).
What are the key properties of 3-[2-(4-carbamothioyl-2-fluoroanilino)ethyl]-1,1-dimethylurea?
3-[2-(4-carbamothioyl-2-fluoroanilino)ethyl]-1,1-dimethylurea has a molecular weight of 284.36 g/mol, XLogP of 1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-carbamothioyl-2-fluoroanilino)ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83121325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).