[(1R)-1-phenylethyl]thiourea

C9H12N2S — CID 696701

IUPAC[(1R)-1-phenylethyl]thiourea
SMILESC[C@@H](NC(N)=S)c1ccccc1
InChIInChI=1S/C9H12N2S/c1-7(11-9(10)12)8-5-3-2-4-6-8/h2-7H,1H3,(H3,10,11,12)/t7-/m1/s1
InChIKeyXTFIWYQHNZIYCQ-SSDOTTSWSA-N
MW180.28 g/mol
LogP1.58
Rot. Bonds2

About [(1R)-1-phenylethyl]thiourea

[(1R)-1-phenylethyl]thiourea (PubChem CID 696701) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is [(1R)-1-phenylethyl]thiourea.

Molecular Properties

Compound Name[(1R)-1-phenylethyl]thiourea
PubChem CID696701
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Name[(1R)-1-phenylethyl]thiourea
SMILESC[C@@H](NC(N)=S)c1ccccc1
InChIInChI=1S/C9H12N2S/c1-7(11-9(10)12)8-5-3-2-4-6-8/h2-7H,1H3,(H3,10,11,12)/t7-/m1/s1
InChIKeyXTFIWYQHNZIYCQ-SSDOTTSWSA-N
XLogP1.58
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis[(1S)-1-phenylethyl]ethanedithioamide
CID 101046425
1,3-bis[(1R)-1-phenylethyl]thiourea
CID 11818469
1-phenylethylcarbamodithioic acid
CID 3032776
1-(1-phenylethyl)-3-propan-2-ylthiourea
CID 19649780
potassium N-(1-phenylethyl)carbamodithioate
CID 23667328
1-(1-phenylethyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 19675516
1-[(1R)-1-phenylethyl]-3-[4-[[(1R)-1-phenylethyl]carbamothioylamino]phenyl]thiourea
CID 27527330
2-N-(1-phenylethyl)benzene-1,2-dicarboxamide
CID 22396198
3-(carbamothioylhydrazinylidene)-N-(1-phenylethyl)butanamide
CID 3130014
[(1S)-1-[4-(methanesulfonamido)phenyl]ethyl]thiourea
CID 142686883
[(1S)-2-amino-1-phenylethyl]thiourea
CID 158438766
1-[(2S)-butan-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 101001984

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl]thiourea?
The IUPAC name of [(1R)-1-phenylethyl]thiourea (CID 696701) is [(1R)-1-phenylethyl]thiourea.
What is the SMILES notation for [(1R)-1-phenylethyl]thiourea?
The canonical SMILES for [(1R)-1-phenylethyl]thiourea is C[C@@H](NC(N)=S)c1ccccc1.
What is the InChIKey of [(1R)-1-phenylethyl]thiourea?
The InChIKey is XTFIWYQHNZIYCQ-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H12N2S/c1-7(11-9(10)12)8-5-3-2-4-6-8/h2-7H,1H3,(H3,10,11,12)/t7-/m1/s1.
What are the key properties of [(1R)-1-phenylethyl]thiourea?
[(1R)-1-phenylethyl]thiourea has a molecular weight of 180.28 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylethyl]thiourea is sourced from PubChem (CID 696701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).