1-tert-butyl-3-[[2-(4-chlorophenoxy)acetyl]amino]thiourea

C13H18ClN3O2S — CID 9425491

IUPAC1-tert-butyl-3-[[2-(4-chlorophenoxy)acetyl]amino]thiourea
SMILESCC(C)(C)NC(=S)NNC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClN3O2S/c1-13(2,3)15-12(20)17-16-11(18)8-19-10-6-4-9(14)5-7-10/h4-7H,8H2,1-3H3,(H,16,18)(H2,15,17,20)
InChIKeyCEIHTDPGIPVYSP-UHFFFAOYSA-N
MW315.83 g/mol
LogP2.01
Rot. Bonds3

About 1-tert-butyl-3-[[2-(4-chlorophenoxy)acetyl]amino]thiourea

1-tert-butyl-3-[[2-(4-chlorophenoxy)acetyl]amino]thiourea (PubChem CID 9425491) has the molecular formula C13H18ClN3O2S and a molecular weight of 315.83 g/mol. Its IUPAC name is 1-tert-butyl-3-[[2-(4-chlorophenoxy)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[[2-(4-chlorophenoxy)acetyl]amino]thiourea
PubChem CID9425491
Molecular FormulaC13H18ClN3O2S
Molecular Weight315.83 g/mol
Exact Mass315.08
IUPAC Name1-tert-butyl-3-[[2-(4-chlorophenoxy)acetyl]amino]thiourea
SMILESCC(C)(C)NC(=S)NNC(=O)COc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClN3O2S/c1-13(2,3)15-12(20)17-16-11(18)8-19-10-6-4-9(14)5-7-10/h4-7H,8H2,1-3H3,(H,16,18)(H2,15,17,20)
InChIKeyCEIHTDPGIPVYSP-UHFFFAOYSA-N
XLogP2.01
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(4-chlorophenyl)thiourea
CID 8626127
N'-(2-chloroacetyl)-2-(4-chlorophenoxy)acetohydrazide
CID 2468236
N-(3-carbamothioylpentan-3-yl)-2-(4-chlorophenoxy)acetamide
CID 61120992
1-[[2-(4-chlorophenoxy)acetyl]amino]-3-(2-phenylethyl)thiourea
CID 27036527
1-tert-butyl-3-[4-(2,4-dichlorophenoxy)butanoylamino]thiourea
CID 9425938
N-tert-butyl-2-[2-[2-(4-methylphenoxy)acetyl]hydrazinyl]-2-oxoacetamide
CID 3108520
2-(4-chlorophenoxy)-N-(2-hydroxy-2-methylpropyl)acetamide
CID 65110229
(E)-N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227638
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4935941
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
CID 4950488
2-(4-chlorophenoxy)-N-hydroxyacetamide
CID 11183280
2-(4-chlorophenoxy)-N-[(dimethylamino)methyl]acetamide
CID 15013175

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[2-(4-chlorophenoxy)acetyl]amino]thiourea?
The IUPAC name of 1-tert-butyl-3-[[2-(4-chlorophenoxy)acetyl]amino]thiourea (CID 9425491) is 1-tert-butyl-3-[[2-(4-chlorophenoxy)acetyl]amino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[[2-(4-chlorophenoxy)acetyl]amino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[[2-(4-chlorophenoxy)acetyl]amino]thiourea is CC(C)(C)NC(=S)NNC(=O)COc1ccc(Cl)cc1.
What is the InChIKey of 1-tert-butyl-3-[[2-(4-chlorophenoxy)acetyl]amino]thiourea?
The InChIKey is CEIHTDPGIPVYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2S/c1-13(2,3)15-12(20)17-16-11(18)8-19-10-6-4-9(14)5-7-10/h4-7H,8H2,1-3H3,(H,16,18)(H2,15,17,20).
What are the key properties of 1-tert-butyl-3-[[2-(4-chlorophenoxy)acetyl]amino]thiourea?
1-tert-butyl-3-[[2-(4-chlorophenoxy)acetyl]amino]thiourea has a molecular weight of 315.83 g/mol, XLogP of 2.01, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[2-(4-chlorophenoxy)acetyl]amino]thiourea is sourced from PubChem (CID 9425491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).