1-methyl-3-[[(2S)-2-(2-methylphenoxy)propanoyl]amino]thiourea

C12H17N3O2S — CID 40648931

IUPAC1-methyl-3-[[(2S)-2-(2-methylphenoxy)propanoyl]amino]thiourea
SMILESCNC(=S)NNC(=O)[C@H](C)Oc1ccccc1C
InChIInChI=1S/C12H17N3O2S/c1-8-6-4-5-7-10(8)17-9(2)11(16)14-15-12(18)13-3/h4-7,9H,1-3H3,(H,14,16)(H2,13,15,18)/t9-/m0/s1
InChIKeyUEQOIKXGVCZYQA-VIFPVBQESA-N
MW267.35 g/mol
LogP0.89
Rot. Bonds3

About 1-methyl-3-[[(2S)-2-(2-methylphenoxy)propanoyl]amino]thiourea

1-methyl-3-[[(2S)-2-(2-methylphenoxy)propanoyl]amino]thiourea (PubChem CID 40648931) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-methyl-3-[[(2S)-2-(2-methylphenoxy)propanoyl]amino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[[(2S)-2-(2-methylphenoxy)propanoyl]amino]thiourea
PubChem CID40648931
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name1-methyl-3-[[(2S)-2-(2-methylphenoxy)propanoyl]amino]thiourea
SMILESCNC(=S)NNC(=O)[C@H](C)Oc1ccccc1C
InChIInChI=1S/C12H17N3O2S/c1-8-6-4-5-7-10(8)17-9(2)11(16)14-15-12(18)13-3/h4-7,9H,1-3H3,(H,14,16)(H2,13,15,18)/t9-/m0/s1
InChIKeyUEQOIKXGVCZYQA-VIFPVBQESA-N
XLogP0.89
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.89
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-[[(2R)-2-(2-chlorophenoxy)propanoyl]amino]-3-methylthiourea
CID 40645974
1-[[(2S)-2-(2-fluorophenoxy)propanoyl]amino]-3-methylthiourea
CID 8767721
N-(methylcarbamoyl)-2-(2-methylphenoxy)propanamide
CID 60625654
(2S)-N'-[(2R)-2-(2-methylphenoxy)propanoyl]-2-naphthalen-2-yloxypropanehydrazide
CID 8757616
N'-[2-(2-methylphenoxy)propanoyl]hexanehydrazide
CID 4955584
1-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-methylthiourea
CID 40640579
1-[[(2R)-2-(3,5-dimethylphenoxy)propanoyl]amino]-3-methylthiourea
CID 40724448
1-[[(2R)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]-3-methylthiourea
CID 40646235
N'-[2-(2-methylphenoxy)propanoyl]thiophene-2-carbohydrazide
CID 4931633
3-methyl-N'-[2-(2-methylphenoxy)propanoyl]benzohydrazide
CID 4010185
(2R)-N-(4-hydroxyphenyl)-2-(2-methylphenoxy)propanamide
CID 837411
1-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]-3-methylthiourea
CID 7201415

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[(2S)-2-(2-methylphenoxy)propanoyl]amino]thiourea?
The IUPAC name of 1-methyl-3-[[(2S)-2-(2-methylphenoxy)propanoyl]amino]thiourea (CID 40648931) is 1-methyl-3-[[(2S)-2-(2-methylphenoxy)propanoyl]amino]thiourea.
What is the SMILES notation for 1-methyl-3-[[(2S)-2-(2-methylphenoxy)propanoyl]amino]thiourea?
The canonical SMILES for 1-methyl-3-[[(2S)-2-(2-methylphenoxy)propanoyl]amino]thiourea is CNC(=S)NNC(=O)[C@H](C)Oc1ccccc1C.
What is the InChIKey of 1-methyl-3-[[(2S)-2-(2-methylphenoxy)propanoyl]amino]thiourea?
The InChIKey is UEQOIKXGVCZYQA-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-8-6-4-5-7-10(8)17-9(2)11(16)14-15-12(18)13-3/h4-7,9H,1-3H3,(H,14,16)(H2,13,15,18)/t9-/m0/s1.
What are the key properties of 1-methyl-3-[[(2S)-2-(2-methylphenoxy)propanoyl]amino]thiourea?
1-methyl-3-[[(2S)-2-(2-methylphenoxy)propanoyl]amino]thiourea has a molecular weight of 267.35 g/mol, XLogP of 0.89, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[(2S)-2-(2-methylphenoxy)propanoyl]amino]thiourea is sourced from PubChem (CID 40648931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).