[2-(carbamothioylamino)-2-phenylethyl]carbamic acid

C10H13N3O2S — CID 149149215

IUPAC[2-(carbamothioylamino)-2-phenylethyl]carbamic acid
SMILESNC(=S)NC(CNC(=O)O)c1ccccc1
InChIInChI=1S/C10H13N3O2S/c11-9(16)13-8(6-12-10(14)15)7-4-2-1-3-5-7/h1-5,8,12H,6H2,(H,14,15)(H3,11,13,16)
InChIKeyMRBZGQFKSZQDEW-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.83
Rot. Bonds4

About [2-(carbamothioylamino)-2-phenylethyl]carbamic acid

[2-(carbamothioylamino)-2-phenylethyl]carbamic acid (PubChem CID 149149215) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is [2-(carbamothioylamino)-2-phenylethyl]carbamic acid.

Molecular Properties

Compound Name[2-(carbamothioylamino)-2-phenylethyl]carbamic acid
PubChem CID149149215
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name[2-(carbamothioylamino)-2-phenylethyl]carbamic acid
SMILESNC(=S)NC(CNC(=O)O)c1ccccc1
InChIInChI=1S/C10H13N3O2S/c11-9(16)13-8(6-12-10(14)15)7-4-2-1-3-5-7/h1-5,8,12H,6H2,(H,14,15)(H3,11,13,16)
InChIKeyMRBZGQFKSZQDEW-UHFFFAOYSA-N
XLogP0.83
TPSA87.38 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-2-amino-1-phenylethyl]thiourea
CID 158438766
(2-amino-2-phenylethyl)carbamic acid
CID 66941802
[(2R)-2-(dodecanoylamino)-2-phenylethyl]carbamic acid
CID 67913525
1-phenylhexylthiourea
CID 122437154
(2-amino-1-phenylethyl)carbamic acid
CID 66600321
[2-[(2,3-dimethyl-2-propan-2-ylbutanoyl)amino]-1-phenylethyl]carbamic acid
CID 146220101
[(1R)-1-phenylethyl]thiourea
CID 696701
[(1R)-2-bromo-1-phenylethyl]carbamic acid
CID 146309654
(2-nitro-2-phenylethyl)carbamic acid
CID 87278489
1,2-diphenylethylurea
CID 2853470
[2-hydroxy-3-oxo-3-[[(1R)-1-phenylethyl]amino]propyl]carbamic acid
CID 90971348
(3-bromo-1-phenylpropyl)urea
CID 118035528

Frequently Asked Questions

What is the IUPAC name of [2-(carbamothioylamino)-2-phenylethyl]carbamic acid?
The IUPAC name of [2-(carbamothioylamino)-2-phenylethyl]carbamic acid (CID 149149215) is [2-(carbamothioylamino)-2-phenylethyl]carbamic acid.
What is the SMILES notation for [2-(carbamothioylamino)-2-phenylethyl]carbamic acid?
The canonical SMILES for [2-(carbamothioylamino)-2-phenylethyl]carbamic acid is NC(=S)NC(CNC(=O)O)c1ccccc1.
What is the InChIKey of [2-(carbamothioylamino)-2-phenylethyl]carbamic acid?
The InChIKey is MRBZGQFKSZQDEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c11-9(16)13-8(6-12-10(14)15)7-4-2-1-3-5-7/h1-5,8,12H,6H2,(H,14,15)(H3,11,13,16).
What are the key properties of [2-(carbamothioylamino)-2-phenylethyl]carbamic acid?
[2-(carbamothioylamino)-2-phenylethyl]carbamic acid has a molecular weight of 239.30 g/mol, XLogP of 0.83, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carbamothioylamino)-2-phenylethyl]carbamic acid is sourced from PubChem (CID 149149215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).