1-(2,5-dimethylphenyl)-3-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]thiourea

C18H20FN3O2S — CID 8679668

IUPAC1-(2,5-dimethylphenyl)-3-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]thiourea
SMILESCc1ccc(C)c(NC(=S)NNC(=O)[C@H](C)Oc2ccccc2F)c1
InChIInChI=1S/C18H20FN3O2S/c1-11-8-9-12(2)15(10-11)20-18(25)22-21-17(23)13(3)24-16-7-5-4-6-14(16)19/h4-10,13H,1-3H3,(H,21,23)(H2,20,22,25)/t13-/m0/s1
InChIKeyAZSHGXOVNRYMEI-ZDUSSCGKSA-N
MW361.44 g/mol
LogP3.23
Rot. Bonds4

About 1-(2,5-dimethylphenyl)-3-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]thiourea

1-(2,5-dimethylphenyl)-3-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]thiourea (PubChem CID 8679668) has the molecular formula C18H20FN3O2S and a molecular weight of 361.44 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]thiourea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]thiourea
PubChem CID8679668
Molecular FormulaC18H20FN3O2S
Molecular Weight361.44 g/mol
Exact Mass361.13
IUPAC Name1-(2,5-dimethylphenyl)-3-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]thiourea
SMILESCc1ccc(C)c(NC(=S)NNC(=O)[C@H](C)Oc2ccccc2F)c1
InChIInChI=1S/C18H20FN3O2S/c1-11-8-9-12(2)15(10-11)20-18(25)22-21-17(23)13(3)24-16-7-5-4-6-14(16)19/h4-10,13H,1-3H3,(H,21,23)(H2,20,22,25)/t13-/m0/s1
InChIKeyAZSHGXOVNRYMEI-ZDUSSCGKSA-N
XLogP3.23
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]-3-methylthiourea
CID 8767721
(2S)-N-(2,5-dimethylphenyl)-2-(2-ethylphenoxy)propanamide
CID 94011869
2-(2-chlorophenoxy)-N-(2,5-dimethylphenyl)propanamide
CID 4931956
2-(2-fluorophenoxy)-N'-[3-(3-methylphenyl)prop-2-enoyl]propanehydrazide
CID 76859669
1-(2,5-dimethylphenyl)-2-(2-fluorophenoxy)propan-1-one
CID 43412979
N'-[2-(2-fluorophenoxy)propanoyl]-3-methoxy-4-methylbenzohydrazide
CID 24502964
(2R)-2-(2,4-difluorophenoxy)-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 51645271
1-[[(2R)-2-(2-fluorophenoxy)propanoyl]amino]-3-(2-methoxyphenyl)urea
CID 51980854
4-[2-[2-(2,5-dimethylphenoxy)propanoyl]hydrazinyl]-N-(2,5-dimethylphenyl)-4-oxobutanamide
CID 4945001
1-methyl-3-[[(2S)-2-(2-methylphenoxy)propanoyl]amino]thiourea
CID 40648931
(2R)-2-(2-fluorophenoxy)-N-[(Z)-1-(2-methoxy-5-methylphenyl)ethylideneamino]propanamide
CID 9232605
1-(3,5-dimethylphenyl)-3-[2-(4-fluorophenoxy)propanoylamino]thiourea
CID 78591356

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]thiourea?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]thiourea (CID 8679668) is 1-(2,5-dimethylphenyl)-3-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]thiourea.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]thiourea?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]thiourea is Cc1ccc(C)c(NC(=S)NNC(=O)[C@H](C)Oc2ccccc2F)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]thiourea?
The InChIKey is AZSHGXOVNRYMEI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20FN3O2S/c1-11-8-9-12(2)15(10-11)20-18(25)22-21-17(23)13(3)24-16-7-5-4-6-14(16)19/h4-10,13H,1-3H3,(H,21,23)(H2,20,22,25)/t13-/m0/s1.
What are the key properties of 1-(2,5-dimethylphenyl)-3-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]thiourea?
1-(2,5-dimethylphenyl)-3-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]thiourea has a molecular weight of 361.44 g/mol, XLogP of 3.23, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]thiourea is sourced from PubChem (CID 8679668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).