1-benzyl-3-(4-thiophen-2-ylbutanoylamino)thiourea

C16H19N3OS2 — CID 26837309

IUPAC1-benzyl-3-(4-thiophen-2-ylbutanoylamino)thiourea
SMILESO=C(CCCc1cccs1)NNC(=S)NCc1ccccc1
InChIInChI=1S/C16H19N3OS2/c20-15(10-4-8-14-9-5-11-22-14)18-19-16(21)17-12-13-6-2-1-3-7-13/h1-3,5-7,9,11H,4,8,10,12H2,(H,18,20)(H2,17,19,21)
InChIKeyHXKAUOJNSSUARR-UHFFFAOYSA-N
MW333.48 g/mol
LogP2.77
Rot. Bonds6

About 1-benzyl-3-(4-thiophen-2-ylbutanoylamino)thiourea

1-benzyl-3-(4-thiophen-2-ylbutanoylamino)thiourea (PubChem CID 26837309) has the molecular formula C16H19N3OS2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-benzyl-3-(4-thiophen-2-ylbutanoylamino)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(4-thiophen-2-ylbutanoylamino)thiourea
PubChem CID26837309
Molecular FormulaC16H19N3OS2
Molecular Weight333.48 g/mol
Exact Mass333.10
IUPAC Name1-benzyl-3-(4-thiophen-2-ylbutanoylamino)thiourea
SMILESO=C(CCCc1cccs1)NNC(=S)NCc1ccccc1
InChIInChI=1S/C16H19N3OS2/c20-15(10-4-8-14-9-5-11-22-14)18-19-16(21)17-12-13-6-2-1-3-7-13/h1-3,5-7,9,11H,4,8,10,12H2,(H,18,20)(H2,17,19,21)
InChIKeyHXKAUOJNSSUARR-UHFFFAOYSA-N
XLogP2.77
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.77
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

N-[[4-(phenylmethoxymethyl)phenyl]methyl]-4-thiophen-2-ylbutanamide
CID 46465242
1-benzyl-3-(hexanoylamino)thiourea
CID 40511757
N-[[4-(bromomethyl)phenyl]methyl]-4-thiophen-2-ylbutanamide
CID 107233721
benzyl 2-(4-thiophen-2-ylbutanoylamino)acetate
CID 7980390
N-benzyl-4-oxo-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide
CID 5208268
N-[(4-fluorophenyl)methyl]-5-thiophen-2-ylpentanamide
CID 110297704
N-[(4-methylphenyl)methyl]-5-thiophen-2-ylpentanamide
CID 4290554
1-(3-pyridin-2-ylpropanoylamino)-3-(2-thiophen-2-ylethyl)thiourea
CID 122132070
benzyl 4-thiophen-2-ylbutanoate
CID 78759392
N'-methyl-5-thiophen-2-ylpentanehydrazide
CID 116846588
1-[3-(1-methylpyrazol-4-yl)propanoylamino]-3-(2-thiophen-2-ylethyl)thiourea
CID 122132063
N-[(3-cyanophenyl)methyl]-4-thiophen-2-ylbutanamide
CID 47161616

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-thiophen-2-ylbutanoylamino)thiourea?
The IUPAC name of 1-benzyl-3-(4-thiophen-2-ylbutanoylamino)thiourea (CID 26837309) is 1-benzyl-3-(4-thiophen-2-ylbutanoylamino)thiourea.
What is the SMILES notation for 1-benzyl-3-(4-thiophen-2-ylbutanoylamino)thiourea?
The canonical SMILES for 1-benzyl-3-(4-thiophen-2-ylbutanoylamino)thiourea is O=C(CCCc1cccs1)NNC(=S)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-(4-thiophen-2-ylbutanoylamino)thiourea?
The InChIKey is HXKAUOJNSSUARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS2/c20-15(10-4-8-14-9-5-11-22-14)18-19-16(21)17-12-13-6-2-1-3-7-13/h1-3,5-7,9,11H,4,8,10,12H2,(H,18,20)(H2,17,19,21).
What are the key properties of 1-benzyl-3-(4-thiophen-2-ylbutanoylamino)thiourea?
1-benzyl-3-(4-thiophen-2-ylbutanoylamino)thiourea has a molecular weight of 333.48 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-thiophen-2-ylbutanoylamino)thiourea is sourced from PubChem (CID 26837309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).