1-(2,4-difluorophenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea

C14H21F2N3S — CID 18278054

IUPAC1-(2,4-difluorophenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea
SMILESCN(C)CC(C)(C)CNC(=S)Nc1ccc(F)cc1F
InChIInChI=1S/C14H21F2N3S/c1-14(2,9-19(3)4)8-17-13(20)18-12-6-5-10(15)7-11(12)16/h5-7H,8-9H2,1-4H3,(H2,17,18,20)
InChIKeyOLTRKLKBPCAFGZ-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.84
Rot. Bonds5

About 1-(2,4-difluorophenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea

1-(2,4-difluorophenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea (PubChem CID 18278054) has the molecular formula C14H21F2N3S and a molecular weight of 301.41 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea
PubChem CID18278054
Molecular FormulaC14H21F2N3S
Molecular Weight301.41 g/mol
Exact Mass301.14
IUPAC Name1-(2,4-difluorophenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea
SMILESCN(C)CC(C)(C)CNC(=S)Nc1ccc(F)cc1F
InChIInChI=1S/C14H21F2N3S/c1-14(2,9-19(3)4)8-17-13(20)18-12-6-5-10(15)7-11(12)16/h5-7H,8-9H2,1-4H3,(H2,17,18,20)
InChIKeyOLTRKLKBPCAFGZ-UHFFFAOYSA-N
XLogP2.84
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-ethylphenyl)thiourea
CID 8615986
2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-5-fluorobenzenecarbothioamide
CID 63673011
1-(2,4-difluorophenyl)-3-methylthiourea
CID 2729992
4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-3-fluorobenzenecarbothioamide
CID 43657729
1-(2,4-difluorophenyl)-3-hexylthiourea
CID 19650768
1-(2,4-difluorophenyl)-3-octylthiourea
CID 19651018
1-[(3,4-dichlorophenyl)methyl]-3-(2,4-difluorophenyl)thiourea
CID 19649393
1-(2,4-difluorophenyl)-3-[3-(N-methylanilino)propyl]thiourea
CID 92511958
1-(4-acetylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea
CID 18230092
N-[3-(dimethylamino)-2,2-dimethylpropyl]-2,5-difluorobenzenesulfonamide
CID 9236304
1-(2,4-difluorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]thiourea
CID 17297638
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,4-difluorophenyl)thiourea
CID 92541328

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea (CID 18278054) is 1-(2,4-difluorophenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea is CN(C)CC(C)(C)CNC(=S)Nc1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea?
The InChIKey is OLTRKLKBPCAFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N3S/c1-14(2,9-19(3)4)8-17-13(20)18-12-6-5-10(15)7-11(12)16/h5-7H,8-9H2,1-4H3,(H2,17,18,20).
What are the key properties of 1-(2,4-difluorophenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea?
1-(2,4-difluorophenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea has a molecular weight of 301.41 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea is sourced from PubChem (CID 18278054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).