4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-fluorobenzenecarbothioamide

C14H22FN3S — CID 43657729

IUPAC4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-fluorobenzenecarbothioamide
SMILESCN(C)CC(C)(C)CNc1ccc(C(N)=S)cc1F
InChIInChI=1S/C14H22FN3S/c1-14(2,9-18(3)4)8-17-12-6-5-10(13(16)19)7-11(12)15/h5-7,17H,8-9H2,1-4H3,(H2,16,19)
InChIKeyMVNDNNRCKDPCBL-UHFFFAOYSA-N
MW283.42 g/mol
LogP2.46
Rot. Bonds6

About 4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-fluorobenzenecarbothioamide

4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-fluorobenzenecarbothioamide (PubChem CID 43657729) has the molecular formula C14H22FN3S and a molecular weight of 283.42 g/mol. Its IUPAC name is 4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-fluorobenzenecarbothioamide
PubChem CID43657729
Molecular FormulaC14H22FN3S
Molecular Weight283.42 g/mol
Exact Mass283.15
IUPAC Name4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-fluorobenzenecarbothioamide
SMILESCN(C)CC(C)(C)CNc1ccc(C(N)=S)cc1F
InChIInChI=1S/C14H22FN3S/c1-14(2,9-18(3)4)8-17-12-6-5-10(13(16)19)7-11(12)15/h5-7,17H,8-9H2,1-4H3,(H2,16,19)
InChIKeyMVNDNNRCKDPCBL-UHFFFAOYSA-N
XLogP2.46
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 52.46
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

2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-5-fluorobenzenecarbothioamide
CID 63673011
N-tert-butyl-2-(4-carbamothioyl-2-fluoroanilino)acetamide
CID 115356360
4-[2-[cyclopropyl(methyl)amino]ethylamino]-3-fluorobenzenecarbothioamide
CID 62979755
3-[2-(4-carbamothioyl-2-fluoroanilino)ethyl]-1,1-dimethylurea
CID 83121325
4-[[1-(dimethylamino)cyclopentyl]methylamino]-3-fluorobenzenecarbothioamide
CID 83121698
3-fluoro-4-(methylamino)benzenecarbothioamide
CID 43657682
3-fluoro-4-(pentylamino)benzenecarbothioamide
CID 43657742
1-(2,4-difluorophenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea
CID 18278054
3-fluoro-4-[(1-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
CID 114125574
3-fluoro-4-(5-methylhexylamino)benzenecarbothioamide
CID 113287511
3-fluoro-4-[(3-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
CID 63306579
3-fluoro-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]benzenecarbothioamide
CID 114180408

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-fluorobenzenecarbothioamide (CID 43657729) is 4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-fluorobenzenecarbothioamide is CN(C)CC(C)(C)CNc1ccc(C(N)=S)cc1F.
What is the InChIKey of 4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-fluorobenzenecarbothioamide?
The InChIKey is MVNDNNRCKDPCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3S/c1-14(2,9-18(3)4)8-17-12-6-5-10(13(16)19)7-11(12)15/h5-7,17H,8-9H2,1-4H3,(H2,16,19).
What are the key properties of 4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-fluorobenzenecarbothioamide?
4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-fluorobenzenecarbothioamide has a molecular weight of 283.42 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 43657729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).