1-butan-2-yl-3-phenylthiourea

C11H16N2S — CID 2826863

IUPAC1-butan-2-yl-3-phenylthiourea
SMILESCCC(C)NC(=S)Nc1ccccc1
InChIInChI=1S/C11H16N2S/c1-3-9(2)12-11(14)13-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H2,12,13,14)
InChIKeyWWIODCQAOPIKHL-UHFFFAOYSA-N
MW208.33 g/mol
LogP2.77
Rot. Bonds3

About 1-butan-2-yl-3-phenylthiourea

1-butan-2-yl-3-phenylthiourea (PubChem CID 2826863) has the molecular formula C11H16N2S and a molecular weight of 208.33 g/mol. Its IUPAC name is 1-butan-2-yl-3-phenylthiourea.

Molecular Properties

Compound Name1-butan-2-yl-3-phenylthiourea
PubChem CID2826863
Molecular FormulaC11H16N2S
Molecular Weight208.33 g/mol
Exact Mass208.10
IUPAC Name1-butan-2-yl-3-phenylthiourea
SMILESCCC(C)NC(=S)Nc1ccccc1
InChIInChI=1S/C11H16N2S/c1-3-9(2)12-11(14)13-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H2,12,13,14)
InChIKeyWWIODCQAOPIKHL-UHFFFAOYSA-N
XLogP2.77
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 52.77
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

Phenylthiourea
CID 676454
Diphenylthiourea
CID 700999
N-Isopropylaniline
CID 13032
N,N'-Di-sec-butyl-p-phenylenediamine
CID 7589
1-Allyl-3-phenyl-2-thiourea
CID 1549745
N-Phenylethanethioamide
CID 820777
Urea, N-(1-methylethyl)-N'-phenyl-
CID 29852
1-Methyl-3-phenylurea
CID 13880
1-Methyl-3-phenylthiourea
CID 698294
Methiuron
CID 3034319
(2,4-Difluorophenyl)thiourea
CID 2734207
N-(2-Phenylethyl)-N'-phenylthiourea
CID 2760335

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-phenylthiourea?
The IUPAC name of 1-butan-2-yl-3-phenylthiourea (CID 2826863) is 1-butan-2-yl-3-phenylthiourea.
What is the SMILES notation for 1-butan-2-yl-3-phenylthiourea?
The canonical SMILES for 1-butan-2-yl-3-phenylthiourea is CCC(C)NC(=S)Nc1ccccc1.
What is the InChIKey of 1-butan-2-yl-3-phenylthiourea?
The InChIKey is WWIODCQAOPIKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S/c1-3-9(2)12-11(14)13-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H2,12,13,14).
What are the key properties of 1-butan-2-yl-3-phenylthiourea?
1-butan-2-yl-3-phenylthiourea has a molecular weight of 208.33 g/mol, XLogP of 2.77, 3 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-phenylthiourea is sourced from PubChem (CID 2826863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).