1-(4-bromophenyl)-3-[(1S,2R)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]thiourea

C18H22BrN3OS2 — CID 30889189

IUPAC1-(4-bromophenyl)-3-[(1S,2R)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]thiourea
SMILESC[C@@H](NC(=S)Nc1ccc(Br)cc1)[C@@H](c1cccs1)N1CCOCC1
InChIInChI=1S/C18H22BrN3OS2/c1-13(20-18(24)21-15-6-4-14(19)5-7-15)17(16-3-2-12-25-16)22-8-10-23-11-9-22/h2-7,12-13,17H,8-11H2,1H3,(H2,20,21,24)/t13-,17+/m1/s1
InChIKeyVWUIVLIQRYZKBQ-DYVFJYSZSA-N
MW440.43 g/mol
LogP4.26
Rot. Bonds5

About 1-(4-bromophenyl)-3-[(1S,2R)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]thiourea

1-(4-bromophenyl)-3-[(1S,2R)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]thiourea (PubChem CID 30889189) has the molecular formula C18H22BrN3OS2 and a molecular weight of 440.43 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[(1S,2R)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[(1S,2R)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]thiourea
PubChem CID30889189
Molecular FormulaC18H22BrN3OS2
Molecular Weight440.43 g/mol
Exact Mass439.04
IUPAC Name1-(4-bromophenyl)-3-[(1S,2R)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]thiourea
SMILESC[C@@H](NC(=S)Nc1ccc(Br)cc1)[C@@H](c1cccs1)N1CCOCC1
InChIInChI=1S/C18H22BrN3OS2/c1-13(20-18(24)21-15-6-4-14(19)5-7-15)17(16-3-2-12-25-16)22-8-10-23-11-9-22/h2-7,12-13,17H,8-11H2,1H3,(H2,20,21,24)/t13-,17+/m1/s1
InChIKeyVWUIVLIQRYZKBQ-DYVFJYSZSA-N
XLogP4.26
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-3-[(1S,2S)-1-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]thiourea
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4-bromo-N-[(1S,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide
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2,2-dimethyl-N-[(1S,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]propanamide
CID 7110530
1-(2-chlorophenyl)-3-[(1R,2R)-1-pyrrolidin-1-yl-1-thiophen-2-ylpropan-2-yl]thiourea
CID 2328183
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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[(1S,2R)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-[(1S,2R)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]thiourea (CID 30889189) is 1-(4-bromophenyl)-3-[(1S,2R)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[(1S,2R)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-[(1S,2R)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]thiourea is C[C@@H](NC(=S)Nc1ccc(Br)cc1)[C@@H](c1cccs1)N1CCOCC1.
What is the InChIKey of 1-(4-bromophenyl)-3-[(1S,2R)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]thiourea?
The InChIKey is VWUIVLIQRYZKBQ-DYVFJYSZSA-N. The full InChI is InChI=1S/C18H22BrN3OS2/c1-13(20-18(24)21-15-6-4-14(19)5-7-15)17(16-3-2-12-25-16)22-8-10-23-11-9-22/h2-7,12-13,17H,8-11H2,1H3,(H2,20,21,24)/t13-,17+/m1/s1.
What are the key properties of 1-(4-bromophenyl)-3-[(1S,2R)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]thiourea?
1-(4-bromophenyl)-3-[(1S,2R)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]thiourea has a molecular weight of 440.43 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[(1S,2R)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]thiourea is sourced from PubChem (CID 30889189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).