1-[[(2R)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]-3-methylthiourea

C13H18ClN3O2S — CID 40646235

IUPAC1-[[(2R)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)[C@@H](C)Oc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C13H18ClN3O2S/c1-7-5-10(6-8(2)11(7)14)19-9(3)12(18)16-17-13(20)15-4/h5-6,9H,1-4H3,(H,16,18)(H2,15,17,20)/t9-/m1/s1
InChIKeyXDSHSWOTLZZGHM-SECBINFHSA-N
MW315.83 g/mol
LogP1.85
Rot. Bonds3

About 1-[[(2R)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]-3-methylthiourea

1-[[(2R)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]-3-methylthiourea (PubChem CID 40646235) has the molecular formula C13H18ClN3O2S and a molecular weight of 315.83 g/mol. Its IUPAC name is 1-[[(2R)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[[(2R)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]-3-methylthiourea
PubChem CID40646235
Molecular FormulaC13H18ClN3O2S
Molecular Weight315.83 g/mol
Exact Mass315.08
IUPAC Name1-[[(2R)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)[C@@H](C)Oc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C13H18ClN3O2S/c1-7-5-10(6-8(2)11(7)14)19-9(3)12(18)16-17-13(20)15-4/h5-6,9H,1-4H3,(H,16,18)(H2,15,17,20)/t9-/m1/s1
InChIKeyXDSHSWOTLZZGHM-SECBINFHSA-N
XLogP1.85
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 51.85
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-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-3-ethylthiourea
CID 4503596
1-[[(2R)-2-(3,5-dimethylphenoxy)propanoyl]amino]-3-methylthiourea
CID 40724448
1-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]-3-methylthiourea
CID 7201415
1-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-methylthiourea
CID 40640579
1-methyl-3-[[(2S)-2-(2-methylphenoxy)propanoyl]amino]thiourea
CID 40648931
1-[2-(4-tert-butylphenoxy)propanoylamino]-3-methylthiourea
CID 4502854
1-[[(2R)-2-(2-chlorophenoxy)propanoyl]amino]-3-methylthiourea
CID 40645974
1-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]-3-cyclohexylurea
CID 2206816
(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-(3,5-dimethylphenyl)propanamide
CID 734849
2-(4-chloro-3,5-dimethylphenoxy)-N-(4-chlorophenyl)propanamide
CID 19191633
3,5-dichloro-N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]benzamide
CID 17169591
1-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-3-(2,4-difluorophenyl)urea
CID 2954215

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]-3-methylthiourea?
The IUPAC name of 1-[[(2R)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]-3-methylthiourea (CID 40646235) is 1-[[(2R)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]-3-methylthiourea.
What is the SMILES notation for 1-[[(2R)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]-3-methylthiourea?
The canonical SMILES for 1-[[(2R)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]-3-methylthiourea is CNC(=S)NNC(=O)[C@@H](C)Oc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of 1-[[(2R)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]-3-methylthiourea?
The InChIKey is XDSHSWOTLZZGHM-SECBINFHSA-N. The full InChI is InChI=1S/C13H18ClN3O2S/c1-7-5-10(6-8(2)11(7)14)19-9(3)12(18)16-17-13(20)15-4/h5-6,9H,1-4H3,(H,16,18)(H2,15,17,20)/t9-/m1/s1.
What are the key properties of 1-[[(2R)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]-3-methylthiourea?
1-[[(2R)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]-3-methylthiourea has a molecular weight of 315.83 g/mol, XLogP of 1.85, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]-3-methylthiourea is sourced from PubChem (CID 40646235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).