1-butan-2-yl-3-(2-propan-2-ylphenyl)thiourea

C14H22N2S — CID 43384666

IUPAC1-butan-2-yl-3-(2-propan-2-ylphenyl)thiourea
SMILESCCC(C)NC(=S)Nc1ccccc1C(C)C
InChIInChI=1S/C14H22N2S/c1-5-11(4)15-14(17)16-13-9-7-6-8-12(13)10(2)3/h6-11H,5H2,1-4H3,(H2,15,16,17)
InChIKeyCUKVJWUXRSJOOI-UHFFFAOYSA-N
MW250.41 g/mol
LogP3.89
Rot. Bonds4

About 1-butan-2-yl-3-(2-propan-2-ylphenyl)thiourea

1-butan-2-yl-3-(2-propan-2-ylphenyl)thiourea (PubChem CID 43384666) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 1-butan-2-yl-3-(2-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-butan-2-yl-3-(2-propan-2-ylphenyl)thiourea
PubChem CID43384666
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name1-butan-2-yl-3-(2-propan-2-ylphenyl)thiourea
SMILESCCC(C)NC(=S)Nc1ccccc1C(C)C
InChIInChI=1S/C14H22N2S/c1-5-11(4)15-14(17)16-13-9-7-6-8-12(13)10(2)3/h6-11H,5H2,1-4H3,(H2,15,16,17)
InChIKeyCUKVJWUXRSJOOI-UHFFFAOYSA-N
XLogP3.89
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-(2-propan-2-ylphenyl)thiourea
CID 8626597
1-[(2S)-butan-2-yl]-3-(2,3-dimethylphenyl)thiourea
CID 8619676
1-(4-butan-2-ylphenyl)-3-(2-propan-2-ylphenyl)thiourea
CID 17284164
N-(2-propan-2-ylphenyl)ethanethioamide
CID 123184700
N-butan-2-yl-3-(2-propan-2-ylanilino)propanamide
CID 109012982
N-(2-propan-2-ylphenyl)propanamide
CID 723442
1-(2,6-dimethylphenyl)-3-(2-propan-2-ylphenyl)thiourea
CID 2421699
3-methyl-N-[(2-propan-2-ylphenyl)carbamothioyl]butanamide
CID 17094034
1-[(2S)-butan-2-yl]-3-(2,5-dimethylphenyl)thiourea
CID 8015111
1-[(2R)-butan-2-yl]-3-(2,4-dimethylphenyl)thiourea
CID 2363033
3-(butan-2-ylamino)-N-(2-propan-2-ylphenyl)propanamide
CID 109013163
1-(3-phenylpropyl)-3-(2-propan-2-ylphenyl)thiourea
CID 2444360

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(2-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-butan-2-yl-3-(2-propan-2-ylphenyl)thiourea (CID 43384666) is 1-butan-2-yl-3-(2-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-butan-2-yl-3-(2-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-butan-2-yl-3-(2-propan-2-ylphenyl)thiourea is CCC(C)NC(=S)Nc1ccccc1C(C)C.
What is the InChIKey of 1-butan-2-yl-3-(2-propan-2-ylphenyl)thiourea?
The InChIKey is CUKVJWUXRSJOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-5-11(4)15-14(17)16-13-9-7-6-8-12(13)10(2)3/h6-11H,5H2,1-4H3,(H2,15,16,17).
What are the key properties of 1-butan-2-yl-3-(2-propan-2-ylphenyl)thiourea?
1-butan-2-yl-3-(2-propan-2-ylphenyl)thiourea has a molecular weight of 250.41 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(2-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 43384666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).