4-[[1-(dimethylamino)cyclobutyl]methylamino]-3,5-difluorobenzenecarbothioamide

C14H19F2N3S — CID 105418069

IUPAC4-[[1-(dimethylamino)cyclobutyl]methylamino]-3,5-difluorobenzenecarbothioamide
SMILESCN(C)C1(CNc2c(F)cc(C(N)=S)cc2F)CCC1
InChIInChI=1S/C14H19F2N3S/c1-19(2)14(4-3-5-14)8-18-12-10(15)6-9(13(17)20)7-11(12)16/h6-7,18H,3-5,8H2,1-2H3,(H2,17,20)
InChIKeyDIYXNRKUOZGODW-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.50
Rot. Bonds5

About 4-[[1-(dimethylamino)cyclobutyl]methylamino]-3,5-difluorobenzenecarbothioamide

4-[[1-(dimethylamino)cyclobutyl]methylamino]-3,5-difluorobenzenecarbothioamide (PubChem CID 105418069) has the molecular formula C14H19F2N3S and a molecular weight of 299.39 g/mol. Its IUPAC name is 4-[[1-(dimethylamino)cyclobutyl]methylamino]-3,5-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[[1-(dimethylamino)cyclobutyl]methylamino]-3,5-difluorobenzenecarbothioamide
PubChem CID105418069
Molecular FormulaC14H19F2N3S
Molecular Weight299.39 g/mol
Exact Mass299.13
IUPAC Name4-[[1-(dimethylamino)cyclobutyl]methylamino]-3,5-difluorobenzenecarbothioamide
SMILESCN(C)C1(CNc2c(F)cc(C(N)=S)cc2F)CCC1
InChIInChI=1S/C14H19F2N3S/c1-19(2)14(4-3-5-14)8-18-12-10(15)6-9(13(17)20)7-11(12)16/h6-7,18H,3-5,8H2,1-2H3,(H2,17,20)
InChIKeyDIYXNRKUOZGODW-UHFFFAOYSA-N
XLogP2.50
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-(dimethylamino)cyclopentyl]methylamino]-3-fluorobenzenecarbothioamide
CID 83121698
3,5-difluoro-4-[(3-methoxyoxolan-3-yl)methylamino]benzenecarbothioamide
CID 104761871
4-chloro-2-[[1-(dimethylamino)cyclobutyl]methylamino]benzenecarbothioamide
CID 105418100
2-(4-carbamothioylphenyl)-N-[[1-(dimethylamino)cyclobutyl]methyl]acetamide
CID 105418009
N-[[1-(dimethylamino)cyclopentyl]methyl]-2,3,4,5,6-pentafluoroaniline
CID 83113024
2-[[1-(dimethylamino)cyclobutyl]methylamino]-6-methylpyridine-3-carbothioamide
CID 105418066
2,6-dichloro-1-N-[[1-(dimethylamino)cyclobutyl]methyl]benzene-1,4-diamine
CID 106890863
2-(4-carbamothioyl-2,6-difluoroanilino)-N-propan-2-ylacetamide
CID 81286543
4-[2-[di(propan-2-yl)amino]ethylamino]-3,5-difluorobenzenecarbothioamide
CID 81286900
4-(3-ethylpentan-3-ylamino)-3,5-difluorobenzenecarbothioamide
CID 81286665
3-carbamothioyl-N-[[1-(dimethylamino)cyclopentyl]methyl]benzamide
CID 83112832
4-(3-cyclopentylpropylamino)-3,5-difluorobenzenecarbothioamide
CID 106010280

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(dimethylamino)cyclobutyl]methylamino]-3,5-difluorobenzenecarbothioamide?
The IUPAC name of 4-[[1-(dimethylamino)cyclobutyl]methylamino]-3,5-difluorobenzenecarbothioamide (CID 105418069) is 4-[[1-(dimethylamino)cyclobutyl]methylamino]-3,5-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-[[1-(dimethylamino)cyclobutyl]methylamino]-3,5-difluorobenzenecarbothioamide?
The canonical SMILES for 4-[[1-(dimethylamino)cyclobutyl]methylamino]-3,5-difluorobenzenecarbothioamide is CN(C)C1(CNc2c(F)cc(C(N)=S)cc2F)CCC1.
What is the InChIKey of 4-[[1-(dimethylamino)cyclobutyl]methylamino]-3,5-difluorobenzenecarbothioamide?
The InChIKey is DIYXNRKUOZGODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3S/c1-19(2)14(4-3-5-14)8-18-12-10(15)6-9(13(17)20)7-11(12)16/h6-7,18H,3-5,8H2,1-2H3,(H2,17,20).
What are the key properties of 4-[[1-(dimethylamino)cyclobutyl]methylamino]-3,5-difluorobenzenecarbothioamide?
4-[[1-(dimethylamino)cyclobutyl]methylamino]-3,5-difluorobenzenecarbothioamide has a molecular weight of 299.39 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(dimethylamino)cyclobutyl]methylamino]-3,5-difluorobenzenecarbothioamide is sourced from PubChem (CID 105418069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).