1-(2,4-difluorophenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea

C18H20F2N2OS — CID 100752508

IUPAC1-(2,4-difluorophenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea
SMILESCc1ccc(OC[C@H](C)NC(=S)Nc2ccc(F)cc2F)cc1C
InChIInChI=1S/C18H20F2N2OS/c1-11-4-6-15(8-12(11)2)23-10-13(3)21-18(24)22-17-7-5-14(19)9-16(17)20/h4-9,13H,10H2,1-3H3,(H2,21,22,24)/t13-/m0/s1
InChIKeyZMRZIGOCKZAEDM-ZDUSSCGKSA-N
MW350.43 g/mol
LogP4.34
Rot. Bonds5

About 1-(2,4-difluorophenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea

1-(2,4-difluorophenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea (PubChem CID 100752508) has the molecular formula C18H20F2N2OS and a molecular weight of 350.43 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea
PubChem CID100752508
Molecular FormulaC18H20F2N2OS
Molecular Weight350.43 g/mol
Exact Mass350.13
IUPAC Name1-(2,4-difluorophenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea
SMILESCc1ccc(OC[C@H](C)NC(=S)Nc2ccc(F)cc2F)cc1C
InChIInChI=1S/C18H20F2N2OS/c1-11-4-6-15(8-12(11)2)23-10-13(3)21-18(24)22-17-7-5-14(19)9-16(17)20/h4-9,13H,10H2,1-3H3,(H2,21,22,24)/t13-/m0/s1
InChIKeyZMRZIGOCKZAEDM-ZDUSSCGKSA-N
XLogP4.34
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 54.34
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-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(4-fluorophenyl)thiourea
CID 100752360
1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(3-fluorophenyl)thiourea
CID 100752452
1-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(2,5-dimethylphenyl)thiourea
CID 100752115
1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-(3,4-dimethylphenyl)thiourea
CID 100752144
1-[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]-3-pyridin-4-ylthiourea
CID 100752974
1-(3-chloro-4-methylphenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea
CID 100752395
1-[1-(3,4-dimethylphenoxy)propan-2-yl]-3-(3-methoxy-2-pyridinyl)thiourea
CID 133230923
ethyl 3-[[(2R)-1-(3,4-dimethylphenoxy)propan-2-yl]carbamothioylamino]-4-methylbenzoate
CID 100752691
1-(2,4-difluorophenyl)-3-(6-methylheptan-2-yl)thiourea
CID 19652394
1-(3,4-dimethylphenyl)-3-[1-(4-methylphenoxy)propan-2-yl]thiourea
CID 133154738
1-(2,4-difluorophenyl)-3-heptan-2-ylthiourea
CID 19650931
1-(2-bromo-4-fluorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea
CID 3852937

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea (CID 100752508) is 1-(2,4-difluorophenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea is Cc1ccc(OC[C@H](C)NC(=S)Nc2ccc(F)cc2F)cc1C.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea?
The InChIKey is ZMRZIGOCKZAEDM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20F2N2OS/c1-11-4-6-15(8-12(11)2)23-10-13(3)21-18(24)22-17-7-5-14(19)9-16(17)20/h4-9,13H,10H2,1-3H3,(H2,21,22,24)/t13-/m0/s1.
What are the key properties of 1-(2,4-difluorophenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea?
1-(2,4-difluorophenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea has a molecular weight of 350.43 g/mol, XLogP of 4.34, 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-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea is sourced from PubChem (CID 100752508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).