1-[[3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methylthiourea

C12H14ClN3OS — CID 57139579

IUPAC1-[[3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methylthiourea
SMILESCNC(=S)NCC1C=C(c2ccc(Cl)cc2)NO1
InChIInChI=1S/C12H14ClN3OS/c1-14-12(18)15-7-10-6-11(16-17-10)8-2-4-9(13)5-3-8/h2-6,10,16H,7H2,1H3,(H2,14,15,18)
InChIKeyWFVVQCCWBCKDPB-UHFFFAOYSA-N
MW283.78 g/mol
LogP1.68
Rot. Bonds3

About 1-[[3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methylthiourea

1-[[3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methylthiourea (PubChem CID 57139579) has the molecular formula C12H14ClN3OS and a molecular weight of 283.78 g/mol. Its IUPAC name is 1-[[3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[[3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methylthiourea
PubChem CID57139579
Molecular FormulaC12H14ClN3OS
Molecular Weight283.78 g/mol
Exact Mass283.05
IUPAC Name1-[[3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methylthiourea
SMILESCNC(=S)NCC1C=C(c2ccc(Cl)cc2)NO1
InChIInChI=1S/C12H14ClN3OS/c1-14-12(18)15-7-10-6-11(16-17-10)8-2-4-9(13)5-3-8/h2-6,10,16H,7H2,1H3,(H2,14,15,18)
InChIKeyWFVVQCCWBCKDPB-UHFFFAOYSA-N
XLogP1.68
TPSA45.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[1-(4-chlorobenzyl)-2-mercapto-1H-imidazol-5-yl]methanol
CID 13560349
{1-[1-(4-chlorophenyl)ethyl]-2-sulfanyl-1H-imidazol-5-yl}methanol
CID 66147192
1-Amino-3-[[3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]thiourea
CID 57244668
3-(4-Chlorophenyl)-5-(isothiocyanatomethyl)-2,5-dihydro-1,2-oxazole
CID 57315058
3-(4-chlorophenyl)-N-cyclohexyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 90894710
3-(4-chlorophenyl)-N-(cyclohexylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 91042543
3-(4-chlorophenyl)-N-cyclopentyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 91517833
1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea
CID 8676527
1-[(1R)-1-(4-chlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea
CID 8676528
1-[(4-Chlorophenyl)methyl]-3-(2-methoxyethyl)thiourea
CID 19649363
N-[(4-Chlorophenyl)methyl]-N'-(2-hydroxypropyl)thiourea
CID 71397364
1-[1-(4-Chlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea
CID 78751761

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methylthiourea?
The IUPAC name of 1-[[3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methylthiourea (CID 57139579) is 1-[[3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methylthiourea.
What is the SMILES notation for 1-[[3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methylthiourea?
The canonical SMILES for 1-[[3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methylthiourea is CNC(=S)NCC1C=C(c2ccc(Cl)cc2)NO1.
What is the InChIKey of 1-[[3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methylthiourea?
The InChIKey is WFVVQCCWBCKDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3OS/c1-14-12(18)15-7-10-6-11(16-17-10)8-2-4-9(13)5-3-8/h2-6,10,16H,7H2,1H3,(H2,14,15,18).
What are the key properties of 1-[[3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methylthiourea?
1-[[3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methylthiourea has a molecular weight of 283.78 g/mol, XLogP of 1.68, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-methylthiourea is sourced from PubChem (CID 57139579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).