1-tert-butyl-3-[(2S)-3-hydroxy-1-phenylbutan-2-yl]thiourea

C15H24N2OS — CID 86584431

IUPAC1-tert-butyl-3-[(2S)-3-hydroxy-1-phenylbutan-2-yl]thiourea
SMILESCC(O)[C@H](Cc1ccccc1)NC(=S)NC(C)(C)C
InChIInChI=1S/C15H24N2OS/c1-11(18)13(10-12-8-6-5-7-9-12)16-14(19)17-15(2,3)4/h5-9,11,13,18H,10H2,1-4H3,(H2,16,17,19)/t11?,13-/m0/s1
InChIKeyLXZIZGHZBHSNEW-YUZLPWPTSA-N
MW280.44 g/mol
LogP2.24
Rot. Bonds4

About 1-tert-butyl-3-[(2S)-3-hydroxy-1-phenylbutan-2-yl]thiourea

1-tert-butyl-3-[(2S)-3-hydroxy-1-phenylbutan-2-yl]thiourea (PubChem CID 86584431) has the molecular formula C15H24N2OS and a molecular weight of 280.44 g/mol. Its IUPAC name is 1-tert-butyl-3-[(2S)-3-hydroxy-1-phenylbutan-2-yl]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[(2S)-3-hydroxy-1-phenylbutan-2-yl]thiourea
PubChem CID86584431
Molecular FormulaC15H24N2OS
Molecular Weight280.44 g/mol
Exact Mass280.16
IUPAC Name1-tert-butyl-3-[(2S)-3-hydroxy-1-phenylbutan-2-yl]thiourea
SMILESCC(O)[C@H](Cc1ccccc1)NC(=S)NC(C)(C)C
InChIInChI=1S/C15H24N2OS/c1-11(18)13(10-12-8-6-5-7-9-12)16-14(19)17-15(2,3)4/h5-9,11,13,18H,10H2,1-4H3,(H2,16,17,19)/t11?,13-/m0/s1
InChIKeyLXZIZGHZBHSNEW-YUZLPWPTSA-N
XLogP2.24
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 52.24
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

[(2S)-3-hydroxy-1-phenylbutan-2-yl]thiourea
CID 174398646
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-(tert-butylcarbamothioylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 3002850
ethyl N-(3-hydroxy-1-phenylbutan-2-yl)carbamate
CID 91156636
N-(tert-butylcarbamothioyl)-2-phenylacetamide;N-(tert-butylcarbamoyl)-2-phenylacetamide
CID 161463574
(2S)-2-amino-N-[4-(tert-butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-4-methylpentanamide;hydrochloride
CID 118949513
(2S,3S)-3-methyl-4-phenylbutan-2-ol
CID 11194521
N-tert-butyl-4-(3-phenylpropanoylamino)pentanamide
CID 145021408
1-tert-butyl-2-(1-phenylpropan-2-yl)guanidine
CID 63012485
N-[2-[2-(tert-butylcarbamothioyl)hydrazinyl]-2-oxoethyl]-2-phenylacetamide
CID 9425692
N-[(2S)-1-phenylpropan-2-yl]propanamide
CID 102304952
2-(benzylamino)-N-tert-butyl-3-methylbutanethioamide
CID 11821958
3,3-dimethyl-1-phenylbutan-2-ol
CID 5051506

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(2S)-3-hydroxy-1-phenylbutan-2-yl]thiourea?
The IUPAC name of 1-tert-butyl-3-[(2S)-3-hydroxy-1-phenylbutan-2-yl]thiourea (CID 86584431) is 1-tert-butyl-3-[(2S)-3-hydroxy-1-phenylbutan-2-yl]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[(2S)-3-hydroxy-1-phenylbutan-2-yl]thiourea?
The canonical SMILES for 1-tert-butyl-3-[(2S)-3-hydroxy-1-phenylbutan-2-yl]thiourea is CC(O)[C@H](Cc1ccccc1)NC(=S)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-[(2S)-3-hydroxy-1-phenylbutan-2-yl]thiourea?
The InChIKey is LXZIZGHZBHSNEW-YUZLPWPTSA-N. The full InChI is InChI=1S/C15H24N2OS/c1-11(18)13(10-12-8-6-5-7-9-12)16-14(19)17-15(2,3)4/h5-9,11,13,18H,10H2,1-4H3,(H2,16,17,19)/t11?,13-/m0/s1.
What are the key properties of 1-tert-butyl-3-[(2S)-3-hydroxy-1-phenylbutan-2-yl]thiourea?
1-tert-butyl-3-[(2S)-3-hydroxy-1-phenylbutan-2-yl]thiourea has a molecular weight of 280.44 g/mol, XLogP of 2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(2S)-3-hydroxy-1-phenylbutan-2-yl]thiourea is sourced from PubChem (CID 86584431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).