[(1S)-2-amino-1-phenylethyl]thiourea

C9H13N3S — CID 158438766

IUPAC[(1S)-2-amino-1-phenylethyl]thiourea
SMILESNC[C@@H](NC(N)=S)c1ccccc1
InChIInChI=1S/C9H13N3S/c10-6-8(12-9(11)13)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H3,11,12,13)/t8-/m1/s1
InChIKeyHCOCPCNIWOOXFD-MRVPVSSYSA-N
MW195.29 g/mol
LogP0.52
Rot. Bonds3

About [(1S)-2-amino-1-phenylethyl]thiourea

[(1S)-2-amino-1-phenylethyl]thiourea (PubChem CID 158438766) has the molecular formula C9H13N3S and a molecular weight of 195.29 g/mol. Its IUPAC name is [(1S)-2-amino-1-phenylethyl]thiourea.

Molecular Properties

Compound Name[(1S)-2-amino-1-phenylethyl]thiourea
PubChem CID158438766
Molecular FormulaC9H13N3S
Molecular Weight195.29 g/mol
Exact Mass195.08
IUPAC Name[(1S)-2-amino-1-phenylethyl]thiourea
SMILESNC[C@@H](NC(N)=S)c1ccccc1
InChIInChI=1S/C9H13N3S/c10-6-8(12-9(11)13)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H3,11,12,13)/t8-/m1/s1
InChIKeyHCOCPCNIWOOXFD-MRVPVSSYSA-N
XLogP0.52
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 50.52
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

(2-amino-1-phenylethyl)carbamic acid
CID 66600321
[2-(carbamothioylamino)-2-phenylethyl]carbamic acid
CID 149149215
1-phenylhexylthiourea
CID 122437154
[(1R)-1-phenylethyl]thiourea
CID 696701
N-(2-amino-1-phenylethyl)-2-hydroxybenzamide
CID 55242924
benzyl N-[(1R)-2-amino-1-phenylethyl]carbamate
CID 11011061
benzyl N-[(1S)-2-amino-1-phenylethyl]carbamate
CID 44607655
1-(2-amino-1-phenylethyl)-3-tert-butylurea
CID 63767118
N-(2-amino-1-phenylethyl)-2-methoxy-2-phenylacetamide
CID 63755766
N-(2-amino-1-phenylethyl)naphthalene-1-carboxamide
CID 10424319
N-(2-amino-1-phenylethyl)-2-ethoxyacetamide
CID 63755765
N-(2-amino-1-phenylethyl)-2-(2-fluorophenyl)acetamide
CID 63754506

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-amino-1-phenylethyl]thiourea?
The IUPAC name of [(1S)-2-amino-1-phenylethyl]thiourea (CID 158438766) is [(1S)-2-amino-1-phenylethyl]thiourea.
What is the SMILES notation for [(1S)-2-amino-1-phenylethyl]thiourea?
The canonical SMILES for [(1S)-2-amino-1-phenylethyl]thiourea is NC[C@@H](NC(N)=S)c1ccccc1.
What is the InChIKey of [(1S)-2-amino-1-phenylethyl]thiourea?
The InChIKey is HCOCPCNIWOOXFD-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H13N3S/c10-6-8(12-9(11)13)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H3,11,12,13)/t8-/m1/s1.
What are the key properties of [(1S)-2-amino-1-phenylethyl]thiourea?
[(1S)-2-amino-1-phenylethyl]thiourea has a molecular weight of 195.29 g/mol, XLogP of 0.52, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-amino-1-phenylethyl]thiourea is sourced from PubChem (CID 158438766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).