1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(3-fluoro-4-methylphenyl)thiourea

C15H22FN3S — CID 11928035

IUPAC1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(3-fluoro-4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NN2[C@@H](C)CCC[C@@H]2C)cc1F
InChIInChI=1S/C15H22FN3S/c1-10-7-8-13(9-14(10)16)17-15(20)18-19-11(2)5-4-6-12(19)3/h7-9,11-12H,4-6H2,1-3H3,(H2,17,18,20)/t11-,12-/m0/s1
InChIKeyBHWNVTDNIPCQDO-RYUDHWBXSA-N
MW295.43 g/mol
LogP3.60
Rot. Bonds2

About 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(3-fluoro-4-methylphenyl)thiourea

1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(3-fluoro-4-methylphenyl)thiourea (PubChem CID 11928035) has the molecular formula C15H22FN3S and a molecular weight of 295.43 g/mol. Its IUPAC name is 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(3-fluoro-4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(3-fluoro-4-methylphenyl)thiourea
PubChem CID11928035
Molecular FormulaC15H22FN3S
Molecular Weight295.43 g/mol
Exact Mass295.15
IUPAC Name1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(3-fluoro-4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NN2[C@@H](C)CCC[C@@H]2C)cc1F
InChIInChI=1S/C15H22FN3S/c1-10-7-8-13(9-14(10)16)17-15(20)18-19-11(2)5-4-6-12(19)3/h7-9,11-12H,4-6H2,1-3H3,(H2,17,18,20)/t11-,12-/m0/s1
InChIKeyBHWNVTDNIPCQDO-RYUDHWBXSA-N
XLogP3.60
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 53.60
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-(4-acetylphenyl)-3-(2,6-dimethylpiperidin-1-yl)thiourea
CID 4178428
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]thiourea
CID 2373269
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]thiourea
CID 2373270
1-(3,4-dichlorophenyl)-3-(3-fluoro-4-methylphenyl)thiourea
CID 17383573
(3-fluoro-4-methylphenyl)thiourea
CID 7131234
1,3-bis(4-fluoro-3-methylphenyl)thiourea
CID 53365062
1-(3-fluoro-4-methylphenyl)-3-(5-fluoro-2-methylphenyl)thiourea
CID 53489176
N-(3-fluoro-4-methylphenyl)-3-methylpiperidine-1-carboxamide
CID 17087793
N-(3,4-dimethylphenyl)-2-methylazepane-1-carbothioamide
CID 115389300
1-acetyl-N-(3-fluoro-4-methylphenyl)azetidine-3-carboxamide
CID 90511941
1-(3-fluoro-4-methylphenyl)-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]thiourea
CID 8563794
(4aS,8aR)-N-(3-fluoro-4-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51944608

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(3-fluoro-4-methylphenyl)thiourea?
The IUPAC name of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(3-fluoro-4-methylphenyl)thiourea (CID 11928035) is 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(3-fluoro-4-methylphenyl)thiourea.
What is the SMILES notation for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(3-fluoro-4-methylphenyl)thiourea?
The canonical SMILES for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(3-fluoro-4-methylphenyl)thiourea is Cc1ccc(NC(=S)NN2[C@@H](C)CCC[C@@H]2C)cc1F.
What is the InChIKey of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(3-fluoro-4-methylphenyl)thiourea?
The InChIKey is BHWNVTDNIPCQDO-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H22FN3S/c1-10-7-8-13(9-14(10)16)17-15(20)18-19-11(2)5-4-6-12(19)3/h7-9,11-12H,4-6H2,1-3H3,(H2,17,18,20)/t11-,12-/m0/s1.
What are the key properties of 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(3-fluoro-4-methylphenyl)thiourea?
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(3-fluoro-4-methylphenyl)thiourea has a molecular weight of 295.43 g/mol, XLogP of 3.60, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(3-fluoro-4-methylphenyl)thiourea is sourced from PubChem (CID 11928035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).