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

C15H22N4O3S — CID 8654794

IUPAC1-[[2-(3-methoxyanilino)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCOc1cccc(NCC(=O)NNC(=S)NC[C@H]2CCCO2)c1
InChIInChI=1S/C15H22N4O3S/c1-21-12-5-2-4-11(8-12)16-10-14(20)18-19-15(23)17-9-13-6-3-7-22-13/h2,4-5,8,13,16H,3,6-7,9-10H2,1H3,(H,18,20)(H2,17,19,23)/t13-/m1/s1
InChIKeyLZECGNUVIDXYSO-CYBMUJFWSA-N
MW338.43 g/mol
LogP0.78
Rot. Bonds6

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

1-[[2-(3-methoxyanilino)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 8654794) has the molecular formula C15H22N4O3S and a molecular weight of 338.43 g/mol. Its IUPAC name is 1-[[2-(3-methoxyanilino)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[[2-(3-methoxyanilino)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID8654794
Molecular FormulaC15H22N4O3S
Molecular Weight338.43 g/mol
Exact Mass338.14
IUPAC Name1-[[2-(3-methoxyanilino)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCOc1cccc(NCC(=O)NNC(=S)NC[C@H]2CCCO2)c1
InChIInChI=1S/C15H22N4O3S/c1-21-12-5-2-4-11(8-12)16-10-14(20)18-19-15(23)17-9-13-6-3-7-22-13/h2,4-5,8,13,16H,3,6-7,9-10H2,1H3,(H,18,20)(H2,17,19,23)/t13-/m1/s1
InChIKeyLZECGNUVIDXYSO-CYBMUJFWSA-N
XLogP0.78
TPSA83.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[[2-(4-methylanilino)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8617768
N-(oxolan-2-ylmethyl)-2-(3-propan-2-yloxyanilino)acetamide
CID 54829868
1-[[2-(4-methoxyphenyl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40666280
N-(oxolan-2-ylmethyl)-2-(3-propoxyanilino)acetamide
CID 54825001
2-(3-methylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 54810604
3-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 669434
3-[[2-(4-methoxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54812361
1-(3,5-dimethoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 799412
1-[[(2R)-oxolan-2-yl]methyl]-3-[(2-phenylacetyl)amino]thiourea
CID 27038823
2-(3-methoxyphenoxy)-N-(oxolan-2-ylmethyl)propanamide
CID 19203851
N-(oxolan-2-ylmethyl)-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzamide
CID 54837066

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-methoxyanilino)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[[2-(3-methoxyanilino)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 8654794) is 1-[[2-(3-methoxyanilino)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[[2-(3-methoxyanilino)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[[2-(3-methoxyanilino)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is COc1cccc(NCC(=O)NNC(=S)NC[C@H]2CCCO2)c1.
What is the InChIKey of 1-[[2-(3-methoxyanilino)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is LZECGNUVIDXYSO-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H22N4O3S/c1-21-12-5-2-4-11(8-12)16-10-14(20)18-19-15(23)17-9-13-6-3-7-22-13/h2,4-5,8,13,16H,3,6-7,9-10H2,1H3,(H,18,20)(H2,17,19,23)/t13-/m1/s1.
What are the key properties of 1-[[2-(3-methoxyanilino)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-[[2-(3-methoxyanilino)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 338.43 g/mol, XLogP of 0.78, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-methoxyanilino)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 8654794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).