1-[[2-(3-methoxyphenyl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea

C15H21N3O3S — CID 24637215

IUPAC1-[[2-(3-methoxyphenyl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCOc1cccc(CC(=O)NNC(=S)NCC2CCCO2)c1
InChIInChI=1S/C15H21N3O3S/c1-20-12-5-2-4-11(8-12)9-14(19)17-18-15(22)16-10-13-6-3-7-21-13/h2,4-5,8,13H,3,6-7,9-10H2,1H3,(H,17,19)(H2,16,18,22)
InChIKeyBFJDEQFIUORHQW-UHFFFAOYSA-N
MW323.42 g/mol
LogP0.91
Rot. Bonds5

About 1-[[2-(3-methoxyphenyl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea

1-[[2-(3-methoxyphenyl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 24637215) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is 1-[[2-(3-methoxyphenyl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[[2-(3-methoxyphenyl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID24637215
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name1-[[2-(3-methoxyphenyl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCOc1cccc(CC(=O)NNC(=S)NCC2CCCO2)c1
InChIInChI=1S/C15H21N3O3S/c1-20-12-5-2-4-11(8-12)9-14(19)17-18-15(22)16-10-13-6-3-7-21-13/h2,4-5,8,13H,3,6-7,9-10H2,1H3,(H,17,19)(H2,16,18,22)
InChIKeyBFJDEQFIUORHQW-UHFFFAOYSA-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-(4-methoxyphenyl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40666280
1-[[2-(3-methoxyanilino)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8654794
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-[(3-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)urea
CID 47133588
3-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 669434
1-[[5-[(4-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 3461291
1-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 27518750
2-(3-methoxyphenoxy)-N-(oxolan-2-ylmethyl)propanamide
CID 19203851
methyl N-(oxolan-2-ylmethylcarbamothioylamino)carbamate
CID 17373236
1-(3,5-dimethoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 799412
1-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 2210028

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-methoxyphenyl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[[2-(3-methoxyphenyl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea (CID 24637215) is 1-[[2-(3-methoxyphenyl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[[2-(3-methoxyphenyl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[[2-(3-methoxyphenyl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea is COc1cccc(CC(=O)NNC(=S)NCC2CCCO2)c1.
What is the InChIKey of 1-[[2-(3-methoxyphenyl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is BFJDEQFIUORHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-20-12-5-2-4-11(8-12)9-14(19)17-18-15(22)16-10-13-6-3-7-21-13/h2,4-5,8,13H,3,6-7,9-10H2,1H3,(H,17,19)(H2,16,18,22).
What are the key properties of 1-[[2-(3-methoxyphenyl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea?
1-[[2-(3-methoxyphenyl)acetyl]amino]-3-(oxolan-2-ylmethyl)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-(3-methoxyphenyl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 24637215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).