1-[[2-(4-methoxyphenyl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

C15H21N3O3S — CID 40666280

IUPAC1-[[2-(4-methoxyphenyl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCOc1ccc(CC(=O)NNC(=S)NC[C@H]2CCCO2)cc1
InChIInChI=1S/C15H21N3O3S/c1-20-12-6-4-11(5-7-12)9-14(19)17-18-15(22)16-10-13-3-2-8-21-13/h4-7,13H,2-3,8-10H2,1H3,(H,17,19)(H2,16,18,22)/t13-/m1/s1
InChIKeyHTUZXNPOXINGQB-CYBMUJFWSA-N
MW323.42 g/mol
LogP0.91
Rot. Bonds5

About 1-[[2-(4-methoxyphenyl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

1-[[2-(4-methoxyphenyl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 40666280) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is 1-[[2-(4-methoxyphenyl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[[2-(4-methoxyphenyl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID40666280
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name1-[[2-(4-methoxyphenyl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCOc1ccc(CC(=O)NNC(=S)NC[C@H]2CCCO2)cc1
InChIInChI=1S/C15H21N3O3S/c1-20-12-6-4-11(5-7-12)9-14(19)17-18-15(22)16-10-13-3-2-8-21-13/h4-7,13H,2-3,8-10H2,1H3,(H,17,19)(H2,16,18,22)/t13-/m1/s1
InChIKeyHTUZXNPOXINGQB-CYBMUJFWSA-N
XLogP0.91
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(3-methoxyphenyl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 24637215
1-[[(2R)-oxolan-2-yl]methyl]-3-[(2-phenylacetyl)amino]thiourea
CID 27038823
1-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 24637211
1-[[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 3461291
4-methoxy-N-[[(2S)-oxolan-2-yl]methylcarbamothioyl]benzamide
CID 806255
1-[[2-(3-methoxyanilino)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8654794
1-[[(3R)-3-hydroxybutanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 27459491
1-[[(3R)-3-hydroxybutanoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 27459483
N'-[2-(4-methoxyphenyl)acetyl]-4-(oxolan-2-ylmethoxy)benzohydrazide
CID 17222482
methyl N-(oxolan-2-ylmethylcarbamothioylamino)carbamate
CID 17373236
4-N-[(4-methoxyphenyl)methyl]-1-N-(oxolan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109045580
3-(4-methoxyphenoxy)-N-(oxolan-2-ylmethyl)propanamide
CID 17034638

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-methoxyphenyl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[[2-(4-methoxyphenyl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 40666280) is 1-[[2-(4-methoxyphenyl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[[2-(4-methoxyphenyl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[[2-(4-methoxyphenyl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is COc1ccc(CC(=O)NNC(=S)NC[C@H]2CCCO2)cc1.
What is the InChIKey of 1-[[2-(4-methoxyphenyl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is HTUZXNPOXINGQB-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-20-12-6-4-11(5-7-12)9-14(19)17-18-15(22)16-10-13-3-2-8-21-13/h4-7,13H,2-3,8-10H2,1H3,(H,17,19)(H2,16,18,22)/t13-/m1/s1.
What are the key properties of 1-[[2-(4-methoxyphenyl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-[[2-(4-methoxyphenyl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 323.42 g/mol, XLogP of 0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-methoxyphenyl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 40666280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).