1-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C16H22ClN3O3S — CID 2210028

IUPAC1-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCc1cc(OCC(=O)NNC(=S)NC[C@@H]2CCCO2)cc(C)c1Cl
InChIInChI=1S/C16H22ClN3O3S/c1-10-6-13(7-11(2)15(10)17)23-9-14(21)19-20-16(24)18-8-12-4-3-5-22-12/h6-7,12H,3-5,8-9H2,1-2H3,(H,19,21)(H2,18,20,24)/t12-/m0/s1
InChIKeyJIUCKXBNCSDOEY-LBPRGKRZSA-N
MW371.89 g/mol
LogP2.01
Rot. Bonds5

About 1-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 2210028) has the molecular formula C16H22ClN3O3S and a molecular weight of 371.89 g/mol. Its IUPAC name is 1-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID2210028
Molecular FormulaC16H22ClN3O3S
Molecular Weight371.89 g/mol
Exact Mass371.11
IUPAC Name1-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCc1cc(OCC(=O)NNC(=S)NC[C@@H]2CCCO2)cc(C)c1Cl
InChIInChI=1S/C16H22ClN3O3S/c1-10-6-13(7-11(2)15(10)17)23-9-14(21)19-20-16(24)18-8-12-4-3-5-22-12/h6-7,12H,3-5,8-9H2,1-2H3,(H,19,21)(H2,18,20,24)/t12-/m0/s1
InChIKeyJIUCKXBNCSDOEY-LBPRGKRZSA-N
XLogP2.01
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.89
LogP ≤ 52.01
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-(2-chloro-5-methylphenoxy)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40647452
1-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 4511223
2-(4-bromo-3,5-dimethylphenoxy)-N-(oxolan-2-ylmethyl)acetamide
CID 2922415
1-[[2-(4-chloro-3-methylphenoxy)-2-methylpropanoyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 4510935
1-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 24637211
1-[[2-(4-methoxyphenyl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40666280
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 4957861
1-[[2-(3-methoxyphenyl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 24637215
methyl N-(oxolan-2-ylmethylcarbamothioylamino)carbamate
CID 17373236
2-(4-bromo-3-methylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 845232
1-[4-(2,4-dichlorophenoxy)butanoylamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7470120
2-(3,4-dichlorophenoxy)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 2419982

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 2210028) is 1-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is Cc1cc(OCC(=O)NNC(=S)NC[C@@H]2CCCO2)cc(C)c1Cl.
What is the InChIKey of 1-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is JIUCKXBNCSDOEY-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22ClN3O3S/c1-10-6-13(7-11(2)15(10)17)23-9-14(21)19-20-16(24)18-8-12-4-3-5-22-12/h6-7,12H,3-5,8-9H2,1-2H3,(H,19,21)(H2,18,20,24)/t12-/m0/s1.
What are the key properties of 1-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 371.89 g/mol, XLogP of 2.01, 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-3,5-dimethylphenoxy)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 2210028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).