tert-butyl N-carbamothioyl-N-(1-hydroxy-3-phenylpropan-2-yl)carbamate

C15H22N2O3S — CID 21221772

IUPACtert-butyl N-carbamothioyl-N-(1-hydroxy-3-phenylpropan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)N(C(N)=S)C(CO)Cc1ccccc1
InChIInChI=1S/C15H22N2O3S/c1-15(2,3)20-14(19)17(13(16)21)12(10-18)9-11-7-5-4-6-8-11/h4-8,12,18H,9-10H2,1-3H3,(H2,16,21)
InChIKeySTXAWUSBIBXBPU-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.07
Rot. Bonds4

About tert-butyl N-carbamothioyl-N-(1-hydroxy-3-phenylpropan-2-yl)carbamate

tert-butyl N-carbamothioyl-N-(1-hydroxy-3-phenylpropan-2-yl)carbamate (PubChem CID 21221772) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is tert-butyl N-carbamothioyl-N-(1-hydroxy-3-phenylpropan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-carbamothioyl-N-(1-hydroxy-3-phenylpropan-2-yl)carbamate
PubChem CID21221772
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Nametert-butyl N-carbamothioyl-N-(1-hydroxy-3-phenylpropan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)N(C(N)=S)C(CO)Cc1ccccc1
InChIInChI=1S/C15H22N2O3S/c1-15(2,3)20-14(19)17(13(16)21)12(10-18)9-11-7-5-4-6-8-11/h4-8,12,18H,9-10H2,1-3H3,(H2,16,21)
InChIKeySTXAWUSBIBXBPU-UHFFFAOYSA-N
XLogP2.07
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.07
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

tert-butyl 2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 45101145
tert-butyl N-[(2S)-4-amino-1-phenylbutan-2-yl]-N-methylcarbamate
CID 59475149
tert-butyl N-benzyl-N-(1-hydroxy-3-methylsulfanylpropan-2-yl)carbamate
CID 71317665
tert-butyl N-amino-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate
CID 135391413
tert-butyl N-amino-N-[(2R)-2-amino-3-phenylpropanoyl]carbamate
CID 154179314
tert-butyl N-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]-N-methylcarbamate
CID 69221436
(3R)-3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-phenylbutanoic acid;2,2,2-trifluoroacetic acid
CID 159062174
tert-butyl-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamic acid
CID 68898508
tert-butyl N-oxido-N-(1-phenylpropan-2-yl)carbamate
CID 87963994
(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
CID 118678929
tert-butyl N-[(2R)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 54358970
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 11101928

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-carbamothioyl-N-(1-hydroxy-3-phenylpropan-2-yl)carbamate?
The IUPAC name of tert-butyl N-carbamothioyl-N-(1-hydroxy-3-phenylpropan-2-yl)carbamate (CID 21221772) is tert-butyl N-carbamothioyl-N-(1-hydroxy-3-phenylpropan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-carbamothioyl-N-(1-hydroxy-3-phenylpropan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-carbamothioyl-N-(1-hydroxy-3-phenylpropan-2-yl)carbamate is CC(C)(C)OC(=O)N(C(N)=S)C(CO)Cc1ccccc1.
What is the InChIKey of tert-butyl N-carbamothioyl-N-(1-hydroxy-3-phenylpropan-2-yl)carbamate?
The InChIKey is STXAWUSBIBXBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-15(2,3)20-14(19)17(13(16)21)12(10-18)9-11-7-5-4-6-8-11/h4-8,12,18H,9-10H2,1-3H3,(H2,16,21).
What are the key properties of tert-butyl N-carbamothioyl-N-(1-hydroxy-3-phenylpropan-2-yl)carbamate?
tert-butyl N-carbamothioyl-N-(1-hydroxy-3-phenylpropan-2-yl)carbamate has a molecular weight of 310.42 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-carbamothioyl-N-(1-hydroxy-3-phenylpropan-2-yl)carbamate is sourced from PubChem (CID 21221772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).