1-[[2-(4-chloro-3-methylphenoxy)-2-methylpropanoyl]amino]-3-(oxolan-2-ylmethyl)thiourea

C17H24ClN3O3S — CID 4510935

IUPAC1-[[2-(4-chloro-3-methylphenoxy)-2-methylpropanoyl]amino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1cc(OC(C)(C)C(=O)NNC(=S)NCC2CCCO2)ccc1Cl
InChIInChI=1S/C17H24ClN3O3S/c1-11-9-12(6-7-14(11)18)24-17(2,3)15(22)20-21-16(25)19-10-13-5-4-8-23-13/h6-7,9,13H,4-5,8,10H2,1-3H3,(H,20,22)(H2,19,21,25)
InChIKeyQQIUNEAXCIHZJW-UHFFFAOYSA-N
MW385.92 g/mol
LogP2.48
Rot. Bonds5

About 1-[[2-(4-chloro-3-methylphenoxy)-2-methylpropanoyl]amino]-3-(oxolan-2-ylmethyl)thiourea

1-[[2-(4-chloro-3-methylphenoxy)-2-methylpropanoyl]amino]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 4510935) has the molecular formula C17H24ClN3O3S and a molecular weight of 385.92 g/mol. Its IUPAC name is 1-[[2-(4-chloro-3-methylphenoxy)-2-methylpropanoyl]amino]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[[2-(4-chloro-3-methylphenoxy)-2-methylpropanoyl]amino]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID4510935
Molecular FormulaC17H24ClN3O3S
Molecular Weight385.92 g/mol
Exact Mass385.12
IUPAC Name1-[[2-(4-chloro-3-methylphenoxy)-2-methylpropanoyl]amino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1cc(OC(C)(C)C(=O)NNC(=S)NCC2CCCO2)ccc1Cl
InChIInChI=1S/C17H24ClN3O3S/c1-11-9-12(6-7-14(11)18)24-17(2,3)15(22)20-21-16(25)19-10-13-5-4-8-23-13/h6-7,9,13H,4-5,8,10H2,1-3H3,(H,20,22)(H2,19,21,25)
InChIKeyQQIUNEAXCIHZJW-UHFFFAOYSA-N
XLogP2.48
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.92
LogP ≤ 52.48
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-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 2210028
(2R)-2-(4-chloro-3-methylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 7394619
1-[(2-hydroxy-2-methylpropanoyl)amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 40645880
1-[[2-(2-chloro-5-methylphenoxy)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40647452
1-[(2-chlorobenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 47102501
1-[[2-(4-methoxyphenyl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40666280
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-(4-chloro-3-methylphenoxy)acetate
CID 9404420
methyl N-(oxolan-2-ylmethylcarbamothioylamino)carbamate
CID 17373236
1-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 24637211
1-[(5-chloro-2-methoxybenzoyl)amino]-3-(oxolan-2-ylmethyl)thiourea
CID 17373498
1-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 4511223
1-[[2-(4-methylanilino)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8617768

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-chloro-3-methylphenoxy)-2-methylpropanoyl]amino]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[[2-(4-chloro-3-methylphenoxy)-2-methylpropanoyl]amino]-3-(oxolan-2-ylmethyl)thiourea (CID 4510935) is 1-[[2-(4-chloro-3-methylphenoxy)-2-methylpropanoyl]amino]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[[2-(4-chloro-3-methylphenoxy)-2-methylpropanoyl]amino]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[[2-(4-chloro-3-methylphenoxy)-2-methylpropanoyl]amino]-3-(oxolan-2-ylmethyl)thiourea is Cc1cc(OC(C)(C)C(=O)NNC(=S)NCC2CCCO2)ccc1Cl.
What is the InChIKey of 1-[[2-(4-chloro-3-methylphenoxy)-2-methylpropanoyl]amino]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is QQIUNEAXCIHZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O3S/c1-11-9-12(6-7-14(11)18)24-17(2,3)15(22)20-21-16(25)19-10-13-5-4-8-23-13/h6-7,9,13H,4-5,8,10H2,1-3H3,(H,20,22)(H2,19,21,25).
What are the key properties of 1-[[2-(4-chloro-3-methylphenoxy)-2-methylpropanoyl]amino]-3-(oxolan-2-ylmethyl)thiourea?
1-[[2-(4-chloro-3-methylphenoxy)-2-methylpropanoyl]amino]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 385.92 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-chloro-3-methylphenoxy)-2-methylpropanoyl]amino]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 4510935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).