1-(4-butan-2-ylphenyl)-3-[(2-methoxyacetyl)amino]thiourea

C14H21N3O2S — CID 17372708

IUPAC1-(4-butan-2-ylphenyl)-3-[(2-methoxyacetyl)amino]thiourea
SMILESCCC(C)c1ccc(NC(=S)NNC(=O)COC)cc1
InChIInChI=1S/C14H21N3O2S/c1-4-10(2)11-5-7-12(8-6-11)15-14(20)17-16-13(18)9-19-3/h5-8,10H,4,9H2,1-3H3,(H,16,18)(H2,15,17,20)
InChIKeyKHYYZBCZINUVSW-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.16
Rot. Bonds5

About 1-(4-butan-2-ylphenyl)-3-[(2-methoxyacetyl)amino]thiourea

1-(4-butan-2-ylphenyl)-3-[(2-methoxyacetyl)amino]thiourea (PubChem CID 17372708) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-3-[(2-methoxyacetyl)amino]thiourea.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-3-[(2-methoxyacetyl)amino]thiourea
PubChem CID17372708
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name1-(4-butan-2-ylphenyl)-3-[(2-methoxyacetyl)amino]thiourea
SMILESCCC(C)c1ccc(NC(=S)NNC(=O)COC)cc1
InChIInChI=1S/C14H21N3O2S/c1-4-10(2)11-5-7-12(8-6-11)15-14(20)17-16-13(18)9-19-3/h5-8,10H,4,9H2,1-3H3,(H,16,18)(H2,15,17,20)
InChIKeyKHYYZBCZINUVSW-UHFFFAOYSA-N
XLogP2.16
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.16
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-acetamido-3-(4-butan-2-ylphenyl)thiourea
CID 17372241
1-[4-[(2R)-butan-2-yl]phenyl]-3-(3-phenylpropanoylamino)thiourea
CID 40610060
N-[4-[(4-butan-2-ylphenyl)sulfonylamino]phenyl]-2-methoxyacetamide
CID 55573376
1-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9158071
1-(4-butan-2-ylphenyl)-3-tert-butylthiourea
CID 19651891
N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-fluorobenzamide
CID 881390
N-[(4-butan-2-ylphenyl)carbamothioyl]-4-ethylbenzamide
CID 17099848
N-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 1048185
1-(4-acetylphenyl)-3-(3-methylbutanoylamino)thiourea
CID 17370728
2-amino-N-(4-butan-2-ylphenyl)acetamide
CID 43218233
N-[4-[(2R)-butan-2-yl]phenyl]-2-chloroacetamide
CID 2384376
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7488942

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-3-[(2-methoxyacetyl)amino]thiourea?
The IUPAC name of 1-(4-butan-2-ylphenyl)-3-[(2-methoxyacetyl)amino]thiourea (CID 17372708) is 1-(4-butan-2-ylphenyl)-3-[(2-methoxyacetyl)amino]thiourea.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-3-[(2-methoxyacetyl)amino]thiourea?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-3-[(2-methoxyacetyl)amino]thiourea is CCC(C)c1ccc(NC(=S)NNC(=O)COC)cc1.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-3-[(2-methoxyacetyl)amino]thiourea?
The InChIKey is KHYYZBCZINUVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-4-10(2)11-5-7-12(8-6-11)15-14(20)17-16-13(18)9-19-3/h5-8,10H,4,9H2,1-3H3,(H,16,18)(H2,15,17,20).
What are the key properties of 1-(4-butan-2-ylphenyl)-3-[(2-methoxyacetyl)amino]thiourea?
1-(4-butan-2-ylphenyl)-3-[(2-methoxyacetyl)amino]thiourea has a molecular weight of 295.41 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-3-[(2-methoxyacetyl)amino]thiourea is sourced from PubChem (CID 17372708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).