1-[(1S,2R)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]-3-propan-2-ylthiourea

C13H19BrN2OS — CID 94826245

IUPAC1-[(1S,2R)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)N[C@H](C)[C@@H](O)c1ccc(Br)cc1
InChIInChI=1S/C13H19BrN2OS/c1-8(2)15-13(18)16-9(3)12(17)10-4-6-11(14)7-5-10/h4-9,12,17H,1-3H3,(H2,15,16,18)/t9-,12-/m1/s1
InChIKeyJFBVCDLYDXWVHW-BXKDBHETSA-N
MW331.28 g/mol
LogP2.74
Rot. Bonds4

About 1-[(1S,2R)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]-3-propan-2-ylthiourea

1-[(1S,2R)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]-3-propan-2-ylthiourea (PubChem CID 94826245) has the molecular formula C13H19BrN2OS and a molecular weight of 331.28 g/mol. Its IUPAC name is 1-[(1S,2R)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[(1S,2R)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]-3-propan-2-ylthiourea
PubChem CID94826245
Molecular FormulaC13H19BrN2OS
Molecular Weight331.28 g/mol
Exact Mass330.04
IUPAC Name1-[(1S,2R)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)N[C@H](C)[C@@H](O)c1ccc(Br)cc1
InChIInChI=1S/C13H19BrN2OS/c1-8(2)15-13(18)16-9(3)12(17)10-4-6-11(14)7-5-10/h4-9,12,17H,1-3H3,(H2,15,16,18)/t9-,12-/m1/s1
InChIKeyJFBVCDLYDXWVHW-BXKDBHETSA-N
XLogP2.74
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]-3-propan-2-ylthiourea?
The IUPAC name of 1-[(1S,2R)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]-3-propan-2-ylthiourea (CID 94826245) is 1-[(1S,2R)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[(1S,2R)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[(1S,2R)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]-3-propan-2-ylthiourea is CC(C)NC(=S)N[C@H](C)[C@@H](O)c1ccc(Br)cc1.
What is the InChIKey of 1-[(1S,2R)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]-3-propan-2-ylthiourea?
The InChIKey is JFBVCDLYDXWVHW-BXKDBHETSA-N. The full InChI is InChI=1S/C13H19BrN2OS/c1-8(2)15-13(18)16-9(3)12(17)10-4-6-11(14)7-5-10/h4-9,12,17H,1-3H3,(H2,15,16,18)/t9-,12-/m1/s1.
What are the key properties of 1-[(1S,2R)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]-3-propan-2-ylthiourea?
1-[(1S,2R)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]-3-propan-2-ylthiourea has a molecular weight of 331.28 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]-3-propan-2-ylthiourea is sourced from PubChem (CID 94826245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).