1-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methyl]-3-(3-chloro-4-fluorophenyl)thiourea

C19H22ClFN3OS+ — CID 9094566

IUPAC1-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methyl]-3-(3-chloro-4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)NC[C@@H]2C[NH+](Cc3ccccc3)CCO2)cc1Cl
InChIInChI=1S/C19H21ClFN3OS/c20-17-10-15(6-7-18(17)21)23-19(26)22-11-16-13-24(8-9-25-16)12-14-4-2-1-3-5-14/h1-7,10,16H,8-9,11-13H2,(H2,22,23,26)/p+1/t16-/m1/s1
InChIKeyIEOIZURRCPJRIH-MRXNPFEDSA-O
MW394.92 g/mol
LogP2.25
Rot. Bonds5

About 1-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methyl]-3-(3-chloro-4-fluorophenyl)thiourea

1-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methyl]-3-(3-chloro-4-fluorophenyl)thiourea (PubChem CID 9094566) has the molecular formula C19H22ClFN3OS+ and a molecular weight of 394.92 g/mol. Its IUPAC name is 1-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methyl]-3-(3-chloro-4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methyl]-3-(3-chloro-4-fluorophenyl)thiourea
PubChem CID9094566
Molecular FormulaC19H22ClFN3OS+
Molecular Weight394.92 g/mol
Exact Mass394.12
IUPAC Name1-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methyl]-3-(3-chloro-4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)NC[C@@H]2C[NH+](Cc3ccccc3)CCO2)cc1Cl
InChIInChI=1S/C19H21ClFN3OS/c20-17-10-15(6-7-18(17)21)23-19(26)22-11-16-13-24(8-9-25-16)12-14-4-2-1-3-5-14/h1-7,10,16H,8-9,11-13H2,(H2,22,23,26)/p+1/t16-/m1/s1
InChIKeyIEOIZURRCPJRIH-MRXNPFEDSA-O
XLogP2.25
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.92
LogP ≤ 52.25
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-(3-chloro-4-fluorophenyl)-3-[[(2S)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]thiourea
CID 9283770
1-(3-chloro-4-fluorophenyl)-3-[(2-fluorophenyl)methyl]thiourea
CID 8749644
1-[[(2R)-4-(2-methylpropyl)morpholin-4-ium-2-yl]methyl]-3-(2-phenylethyl)thiourea
CID 9283756
3-(3-chloro-4-fluorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8767247
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-propylthiourea
CID 8618876
[(2R)-1-[(3-chloro-4-fluorophenyl)carbamothioylamino]-3-phenylpropan-2-yl]-dimethylazanium
CID 8678722
1-(4-chloro-3-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8618647
1-(4-chloro-3-nitrophenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8618650
[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-phenylethyl]-dimethylazanium
CID 8742807
1-(3-chloro-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 19677559
3-(3-chloro-4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea
CID 40569571

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methyl]-3-(3-chloro-4-fluorophenyl)thiourea?
The IUPAC name of 1-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methyl]-3-(3-chloro-4-fluorophenyl)thiourea (CID 9094566) is 1-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methyl]-3-(3-chloro-4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methyl]-3-(3-chloro-4-fluorophenyl)thiourea?
The canonical SMILES for 1-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methyl]-3-(3-chloro-4-fluorophenyl)thiourea is Fc1ccc(NC(=S)NC[C@@H]2C[NH+](Cc3ccccc3)CCO2)cc1Cl.
What is the InChIKey of 1-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methyl]-3-(3-chloro-4-fluorophenyl)thiourea?
The InChIKey is IEOIZURRCPJRIH-MRXNPFEDSA-O. The full InChI is InChI=1S/C19H21ClFN3OS/c20-17-10-15(6-7-18(17)21)23-19(26)22-11-16-13-24(8-9-25-16)12-14-4-2-1-3-5-14/h1-7,10,16H,8-9,11-13H2,(H2,22,23,26)/p+1/t16-/m1/s1.
What are the key properties of 1-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methyl]-3-(3-chloro-4-fluorophenyl)thiourea?
1-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methyl]-3-(3-chloro-4-fluorophenyl)thiourea has a molecular weight of 394.92 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-4-benzylmorpholin-4-ium-2-yl]methyl]-3-(3-chloro-4-fluorophenyl)thiourea is sourced from PubChem (CID 9094566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).