1-[(2R)-1-methoxypropan-2-yl]-3-[4-(4-methylphenoxy)butanoylamino]thiourea

C16H25N3O3S — CID 9478344

IUPAC1-[(2R)-1-methoxypropan-2-yl]-3-[4-(4-methylphenoxy)butanoylamino]thiourea
SMILESCOC[C@@H](C)NC(=S)NNC(=O)CCCOc1ccc(C)cc1
InChIInChI=1S/C16H25N3O3S/c1-12-6-8-14(9-7-12)22-10-4-5-15(20)18-19-16(23)17-13(2)11-21-3/h6-9,13H,4-5,10-11H2,1-3H3,(H,18,20)(H2,17,19,23)/t13-/m1/s1
InChIKeyJKICCKTZOFEDAY-CYBMUJFWSA-N
MW339.46 g/mol
LogP1.68
Rot. Bonds8

About 1-[(2R)-1-methoxypropan-2-yl]-3-[4-(4-methylphenoxy)butanoylamino]thiourea

1-[(2R)-1-methoxypropan-2-yl]-3-[4-(4-methylphenoxy)butanoylamino]thiourea (PubChem CID 9478344) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is 1-[(2R)-1-methoxypropan-2-yl]-3-[4-(4-methylphenoxy)butanoylamino]thiourea.

Molecular Properties

Compound Name1-[(2R)-1-methoxypropan-2-yl]-3-[4-(4-methylphenoxy)butanoylamino]thiourea
PubChem CID9478344
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Name1-[(2R)-1-methoxypropan-2-yl]-3-[4-(4-methylphenoxy)butanoylamino]thiourea
SMILESCOC[C@@H](C)NC(=S)NNC(=O)CCCOc1ccc(C)cc1
InChIInChI=1S/C16H25N3O3S/c1-12-6-8-14(9-7-12)22-10-4-5-15(20)18-19-16(23)17-13(2)11-21-3/h6-9,13H,4-5,10-11H2,1-3H3,(H,18,20)(H2,17,19,23)/t13-/m1/s1
InChIKeyJKICCKTZOFEDAY-CYBMUJFWSA-N
XLogP1.68
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-methyl-4-(4-methylphenoxy)butanehydrazide
CID 116820718
1-[(2S)-1-methoxypropan-2-yl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea
CID 9478780
4-hydroxy-N-[1-(4-methylphenoxy)propan-2-yl]butanamide
CID 79192194
methyl 2-[4-(4-methylphenoxy)butanoylamino]propanoate
CID 60638192
1-[3-(3,4-dimethylphenyl)sulfanylpropanoylamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 8637676
4-(4-methylphenoxy)-N-(2-methylpropylcarbamothioyl)butanamide
CID 19188516
1-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9478525
4-(4-methylphenoxy)-N-(1-phenylethylcarbamothioyl)butanamide
CID 19188578
1-[[2-(4-bromophenyl)acetyl]amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9478675
N-(2-methoxyethoxy)-4-(4-methylphenoxy)butanamide
CID 79676685
1-[(Z)-(4-butoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9175911
N-(4-methoxyphenyl)-2-[2-[2-[[(2S)-1-methoxypropan-2-yl]carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanylacetamide
CID 9477823

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-methoxypropan-2-yl]-3-[4-(4-methylphenoxy)butanoylamino]thiourea?
The IUPAC name of 1-[(2R)-1-methoxypropan-2-yl]-3-[4-(4-methylphenoxy)butanoylamino]thiourea (CID 9478344) is 1-[(2R)-1-methoxypropan-2-yl]-3-[4-(4-methylphenoxy)butanoylamino]thiourea.
What is the SMILES notation for 1-[(2R)-1-methoxypropan-2-yl]-3-[4-(4-methylphenoxy)butanoylamino]thiourea?
The canonical SMILES for 1-[(2R)-1-methoxypropan-2-yl]-3-[4-(4-methylphenoxy)butanoylamino]thiourea is COC[C@@H](C)NC(=S)NNC(=O)CCCOc1ccc(C)cc1.
What is the InChIKey of 1-[(2R)-1-methoxypropan-2-yl]-3-[4-(4-methylphenoxy)butanoylamino]thiourea?
The InChIKey is JKICCKTZOFEDAY-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-12-6-8-14(9-7-12)22-10-4-5-15(20)18-19-16(23)17-13(2)11-21-3/h6-9,13H,4-5,10-11H2,1-3H3,(H,18,20)(H2,17,19,23)/t13-/m1/s1.
What are the key properties of 1-[(2R)-1-methoxypropan-2-yl]-3-[4-(4-methylphenoxy)butanoylamino]thiourea?
1-[(2R)-1-methoxypropan-2-yl]-3-[4-(4-methylphenoxy)butanoylamino]thiourea has a molecular weight of 339.46 g/mol, XLogP of 1.68, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-methoxypropan-2-yl]-3-[4-(4-methylphenoxy)butanoylamino]thiourea is sourced from PubChem (CID 9478344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).