1-(3-chloro-4-fluorophenyl)-3-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]thiourea

C16H24ClFN3OS+ — CID 9283770

IUPAC1-(3-chloro-4-fluorophenyl)-3-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]thiourea
SMILESCC(C)C[NH+]1CCO[C@@H](CNC(=S)Nc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C16H23ClFN3OS/c1-11(2)9-21-5-6-22-13(10-21)8-19-16(23)20-12-3-4-15(18)14(17)7-12/h3-4,7,11,13H,5-6,8-10H2,1-2H3,(H2,19,20,23)/p+1/t13-/m0/s1
InChIKeyJZSPNKBYDSVXMU-ZDUSSCGKSA-O
MW360.91 g/mol
LogP1.71
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-3-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]thiourea

1-(3-chloro-4-fluorophenyl)-3-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]thiourea (PubChem CID 9283770) has the molecular formula C16H24ClFN3OS+ and a molecular weight of 360.91 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]thiourea
PubChem CID9283770
Molecular FormulaC16H24ClFN3OS+
Molecular Weight360.91 g/mol
Exact Mass360.13
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]thiourea
SMILESCC(C)C[NH+]1CCO[C@@H](CNC(=S)Nc2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C16H23ClFN3OS/c1-11(2)9-21-5-6-22-13(10-21)8-19-16(23)20-12-3-4-15(18)14(17)7-12/h3-4,7,11,13H,5-6,8-10H2,1-2H3,(H2,19,20,23)/p+1/t13-/m0/s1
InChIKeyJZSPNKBYDSVXMU-ZDUSSCGKSA-O
XLogP1.71
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.91
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methyl]-3-(3-chloro-4-fluorophenyl)thiourea
CID 9094566
1-[[(2R)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]-3-(2-phenylethyl)thiourea
CID 9283756
1-(3-chloro-4-fluorophenyl)-3-propylthiourea
CID 8618876
1-(3-chloro-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 19677559
1-(3-chloro-4-fluorophenyl)-3-[(1S)-1-cyclohexylethyl]thiourea
CID 42645366
1-(3-chloro-4-fluorophenyl)-3-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]thiourea
CID 8675829
1-(3-chloro-4-fluorophenyl)-3-nonylthiourea
CID 19651101
1-(3-chloro-4-fluorophenyl)-3-hexylthiourea
CID 19650769
2-N-(3-chloro-4-fluorophenyl)-4-N-(oxolan-2-ylmethyl)pyridine-2,4-dicarboxamide
CID 109083201
1-(3-chloro-4-fluorophenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]thiourea
CID 8696323
1-(3-chloro-4-fluorophenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea
CID 100681637
4-N-(3-chloro-4-fluorophenyl)-1-N-(2-methylpropyl)benzene-1,4-dicarboxamide
CID 109043948

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]thiourea (CID 9283770) is 1-(3-chloro-4-fluorophenyl)-3-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]thiourea is CC(C)C[NH+]1CCO[C@@H](CNC(=S)Nc2ccc(F)c(Cl)c2)C1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]thiourea?
The InChIKey is JZSPNKBYDSVXMU-ZDUSSCGKSA-O. The full InChI is InChI=1S/C16H23ClFN3OS/c1-11(2)9-21-5-6-22-13(10-21)8-19-16(23)20-12-3-4-15(18)14(17)7-12/h3-4,7,11,13H,5-6,8-10H2,1-2H3,(H2,19,20,23)/p+1/t13-/m0/s1.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]thiourea has a molecular weight of 360.91 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]thiourea is sourced from PubChem (CID 9283770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).