1-(3-chloro-4-methylphenyl)-3-morpholin-4-ylthiourea

C12H16ClN3OS — CID 19653735

IUPAC1-(3-chloro-4-methylphenyl)-3-morpholin-4-ylthiourea
SMILESCc1ccc(NC(=S)NN2CCOCC2)cc1Cl
InChIInChI=1S/C12H16ClN3OS/c1-9-2-3-10(8-11(9)13)14-12(18)15-16-4-6-17-7-5-16/h2-3,8H,4-7H2,1H3,(H2,14,15,18)
InChIKeyMIGOISDUBOAFML-UHFFFAOYSA-N
MW285.80 g/mol
LogP2.18
Rot. Bonds2

About 1-(3-chloro-4-methylphenyl)-3-morpholin-4-ylthiourea

1-(3-chloro-4-methylphenyl)-3-morpholin-4-ylthiourea (PubChem CID 19653735) has the molecular formula C12H16ClN3OS and a molecular weight of 285.80 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-morpholin-4-ylthiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-morpholin-4-ylthiourea
PubChem CID19653735
Molecular FormulaC12H16ClN3OS
Molecular Weight285.80 g/mol
Exact Mass285.07
IUPAC Name1-(3-chloro-4-methylphenyl)-3-morpholin-4-ylthiourea
SMILESCc1ccc(NC(=S)NN2CCOCC2)cc1Cl
InChIInChI=1S/C12H16ClN3OS/c1-9-2-3-10(8-11(9)13)14-12(18)15-16-4-6-17-7-5-16/h2-3,8H,4-7H2,1H3,(H2,14,15,18)
InChIKeyMIGOISDUBOAFML-UHFFFAOYSA-N
XLogP2.18
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-acetylphenyl)-3-morpholin-4-ylthiourea
CID 17282119
1-(3-chloro-4-methylphenyl)-3-(4-chloro-3-methylphenyl)thiourea
CID 53489424
N-(3-chloro-4-methylphenyl)-3-morpholin-4-yl-3-oxopropanamide
CID 108943529
1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea
CID 8788390
1-morpholin-4-yl-3-(4-phenoxyphenyl)thiourea
CID 891971
1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)thiourea
CID 5017952
1-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)thiourea
CID 17283512
1-(3-chloro-4-methylphenyl)-3-(2-morpholin-4-ylethyl)urea
CID 3579443
N-(3,4-dichlorophenyl)morpholine-4-carbothioamide
CID 773259
1-(3-chloro-4-methylphenyl)-3-(4-sulfamoylphenyl)thiourea
CID 2212502
1-butan-2-yl-3-(3-chloro-4-methylphenyl)thiourea
CID 17263472
3-chloro-4-methyl-N-(2-morpholin-4-ylethyl)aniline
CID 28568493

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-morpholin-4-ylthiourea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-morpholin-4-ylthiourea (CID 19653735) is 1-(3-chloro-4-methylphenyl)-3-morpholin-4-ylthiourea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-morpholin-4-ylthiourea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-morpholin-4-ylthiourea is Cc1ccc(NC(=S)NN2CCOCC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-morpholin-4-ylthiourea?
The InChIKey is MIGOISDUBOAFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3OS/c1-9-2-3-10(8-11(9)13)14-12(18)15-16-4-6-17-7-5-16/h2-3,8H,4-7H2,1H3,(H2,14,15,18).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-morpholin-4-ylthiourea?
1-(3-chloro-4-methylphenyl)-3-morpholin-4-ylthiourea has a molecular weight of 285.80 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-morpholin-4-ylthiourea is sourced from PubChem (CID 19653735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).