1-[[(2R)-4-benzylmorpholin-2-yl]methyl]-3-(3-bromophenyl)thiourea

C19H22BrN3OS — CID 9235708

IUPAC1-[[(2R)-4-benzylmorpholin-2-yl]methyl]-3-(3-bromophenyl)thiourea
SMILESS=C(NC[C@@H]1CN(Cc2ccccc2)CCO1)Nc1cccc(Br)c1
InChIInChI=1S/C19H22BrN3OS/c20-16-7-4-8-17(11-16)22-19(25)21-12-18-14-23(9-10-24-18)13-15-5-2-1-3-6-15/h1-8,11,18H,9-10,12-14H2,(H2,21,22,25)/t18-/m1/s1
InChIKeyBGSWVPTYUIVBIX-GOSISDBHSA-N
MW420.38 g/mol
LogP3.64
Rot. Bonds5

About 1-[[(2R)-4-benzylmorpholin-2-yl]methyl]-3-(3-bromophenyl)thiourea

1-[[(2R)-4-benzylmorpholin-2-yl]methyl]-3-(3-bromophenyl)thiourea (PubChem CID 9235708) has the molecular formula C19H22BrN3OS and a molecular weight of 420.38 g/mol. Its IUPAC name is 1-[[(2R)-4-benzylmorpholin-2-yl]methyl]-3-(3-bromophenyl)thiourea.

Molecular Properties

Compound Name1-[[(2R)-4-benzylmorpholin-2-yl]methyl]-3-(3-bromophenyl)thiourea
PubChem CID9235708
Molecular FormulaC19H22BrN3OS
Molecular Weight420.38 g/mol
Exact Mass419.07
IUPAC Name1-[[(2R)-4-benzylmorpholin-2-yl]methyl]-3-(3-bromophenyl)thiourea
SMILESS=C(NC[C@@H]1CN(Cc2ccccc2)CCO1)Nc1cccc(Br)c1
InChIInChI=1S/C19H22BrN3OS/c20-16-7-4-8-17(11-16)22-19(25)21-12-18-14-23(9-10-24-18)13-15-5-2-1-3-6-15/h1-8,11,18H,9-10,12-14H2,(H2,21,22,25)/t18-/m1/s1
InChIKeyBGSWVPTYUIVBIX-GOSISDBHSA-N
XLogP3.64
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 53.64
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

(4-benzylmorpholin-2-yl)methylcarbamic acid
CID 21104645
N-[(4-benzylmorpholin-2-yl)methyl]-3-(2,2-dimethylpropanoylamino)benzamide
CID 134057540
2-anilino-N-[(4-benzylmorpholin-2-yl)methyl]acetamide;dihydrochloride
CID 119829861
1-(4-benzylmorpholin-2-yl)-N-iodomethanamine
CID 163437962
2-amino-N-[(4-benzylmorpholin-2-yl)methyl]-2-phenylacetamide
CID 119829814
N-[(4-benzylmorpholin-2-yl)methyl]pyridine-4-carboxamide
CID 43019906
N-[[(2R)-4-benzylmorpholin-2-yl]methyl]-2,2-diphenylacetamide
CID 8504076
(2S)-2-amino-N-[(4-benzylmorpholin-2-yl)methyl]-3-phenylpropanamide
CID 119829842
methyl 2-[4-[(3-bromophenyl)methyl]morpholin-2-yl]acetate
CID 79822600
(2R)-2-amino-N-[(4-benzylmorpholin-2-yl)methyl]propanamide
CID 119829876
(2S)-2-amino-N-[(4-benzylmorpholin-2-yl)methyl]propanamide
CID 119829898
N-[(4-benzylmorpholin-2-yl)methyl]-3-methylbutanamide
CID 134057519

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-4-benzylmorpholin-2-yl]methyl]-3-(3-bromophenyl)thiourea?
The IUPAC name of 1-[[(2R)-4-benzylmorpholin-2-yl]methyl]-3-(3-bromophenyl)thiourea (CID 9235708) is 1-[[(2R)-4-benzylmorpholin-2-yl]methyl]-3-(3-bromophenyl)thiourea.
What is the SMILES notation for 1-[[(2R)-4-benzylmorpholin-2-yl]methyl]-3-(3-bromophenyl)thiourea?
The canonical SMILES for 1-[[(2R)-4-benzylmorpholin-2-yl]methyl]-3-(3-bromophenyl)thiourea is S=C(NC[C@@H]1CN(Cc2ccccc2)CCO1)Nc1cccc(Br)c1.
What is the InChIKey of 1-[[(2R)-4-benzylmorpholin-2-yl]methyl]-3-(3-bromophenyl)thiourea?
The InChIKey is BGSWVPTYUIVBIX-GOSISDBHSA-N. The full InChI is InChI=1S/C19H22BrN3OS/c20-16-7-4-8-17(11-16)22-19(25)21-12-18-14-23(9-10-24-18)13-15-5-2-1-3-6-15/h1-8,11,18H,9-10,12-14H2,(H2,21,22,25)/t18-/m1/s1.
What are the key properties of 1-[[(2R)-4-benzylmorpholin-2-yl]methyl]-3-(3-bromophenyl)thiourea?
1-[[(2R)-4-benzylmorpholin-2-yl]methyl]-3-(3-bromophenyl)thiourea has a molecular weight of 420.38 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-4-benzylmorpholin-2-yl]methyl]-3-(3-bromophenyl)thiourea is sourced from PubChem (CID 9235708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).