N-[(3-butan-2-yloxyphenyl)carbamothioyl]acetamide

C13H18N2O2S — CID 17161719

IUPACN-[(3-butan-2-yloxyphenyl)carbamothioyl]acetamide
SMILESCCC(C)Oc1cccc(NC(=S)NC(C)=O)c1
InChIInChI=1S/C13H18N2O2S/c1-4-9(2)17-12-7-5-6-11(8-12)15-13(18)14-10(3)16/h5-9H,4H2,1-3H3,(H2,14,15,16,18)
InChIKeyFGXOQULQEGVLQF-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.70
Rot. Bonds4

About N-[(3-butan-2-yloxyphenyl)carbamothioyl]acetamide

N-[(3-butan-2-yloxyphenyl)carbamothioyl]acetamide (PubChem CID 17161719) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is N-[(3-butan-2-yloxyphenyl)carbamothioyl]acetamide.

Molecular Properties

Compound NameN-[(3-butan-2-yloxyphenyl)carbamothioyl]acetamide
PubChem CID17161719
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC NameN-[(3-butan-2-yloxyphenyl)carbamothioyl]acetamide
SMILESCCC(C)Oc1cccc(NC(=S)NC(C)=O)c1
InChIInChI=1S/C13H18N2O2S/c1-4-9(2)17-12-7-5-6-11(8-12)15-13(18)14-10(3)16/h5-9H,4H2,1-3H3,(H2,14,15,16,18)
InChIKeyFGXOQULQEGVLQF-UHFFFAOYSA-N
XLogP2.70
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-butan-2-yloxyphenyl)carbamothioyl]-2-methylpropanamide
CID 17161721
N-[(3-propan-2-yloxyphenyl)carbamothioyl]acetamide
CID 17154871
3-butan-2-yloxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17150032
4-butan-2-yloxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154943
1-(3-butan-2-yloxyphenyl)-3-(1-methoxypropan-2-yl)thiourea
CID 47514994
3-butan-2-yloxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170066
3-amino-N-(3-butan-2-yloxyphenyl)-3-sulfanylidenepropanamide
CID 62329104
3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 17231000
N-[(3-butan-2-yloxyphenyl)carbamothioyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782472
N-[[3-(butanoylamino)phenyl]carbamothioyl]-3-butan-2-yloxybenzamide
CID 17187764
2-[(3-butan-2-yloxyphenyl)carbamoyl-methylamino]acetic acid
CID 62329438
N-(3-butan-2-yloxyphenyl)butanamide
CID 61394703

Frequently Asked Questions

What is the IUPAC name of N-[(3-butan-2-yloxyphenyl)carbamothioyl]acetamide?
The IUPAC name of N-[(3-butan-2-yloxyphenyl)carbamothioyl]acetamide (CID 17161719) is N-[(3-butan-2-yloxyphenyl)carbamothioyl]acetamide.
What is the SMILES notation for N-[(3-butan-2-yloxyphenyl)carbamothioyl]acetamide?
The canonical SMILES for N-[(3-butan-2-yloxyphenyl)carbamothioyl]acetamide is CCC(C)Oc1cccc(NC(=S)NC(C)=O)c1.
What is the InChIKey of N-[(3-butan-2-yloxyphenyl)carbamothioyl]acetamide?
The InChIKey is FGXOQULQEGVLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-4-9(2)17-12-7-5-6-11(8-12)15-13(18)14-10(3)16/h5-9H,4H2,1-3H3,(H2,14,15,16,18).
What are the key properties of N-[(3-butan-2-yloxyphenyl)carbamothioyl]acetamide?
N-[(3-butan-2-yloxyphenyl)carbamothioyl]acetamide has a molecular weight of 266.37 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-butan-2-yloxyphenyl)carbamothioyl]acetamide is sourced from PubChem (CID 17161719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).