3-butyl-1-methyl-1-phenylthiourea

C12H18N2S — CID 23446602

IUPAC3-butyl-1-methyl-1-phenylthiourea
SMILESCCCCNC(=S)N(C)c1ccccc1
InChIInChI=1S/C12H18N2S/c1-3-4-10-13-12(15)14(2)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,13,15)
InChIKeyIWNDHPIGABNUAV-UHFFFAOYSA-N
MW222.36 g/mol
LogP2.80
Rot. Bonds4

About 3-butyl-1-methyl-1-phenylthiourea

3-butyl-1-methyl-1-phenylthiourea (PubChem CID 23446602) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is 3-butyl-1-methyl-1-phenylthiourea.

Molecular Properties

Compound Name3-butyl-1-methyl-1-phenylthiourea
PubChem CID23446602
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name3-butyl-1-methyl-1-phenylthiourea
SMILESCCCCNC(=S)N(C)c1ccccc1
InChIInChI=1S/C12H18N2S/c1-3-4-10-13-12(15)14(2)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,13,15)
InChIKeyIWNDHPIGABNUAV-UHFFFAOYSA-N
XLogP2.80
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-1-(4-ethylphenyl)-1-methylthiourea
CID 116508190
3-butyl-1-(4-cyanophenyl)-1-methylthiourea
CID 116508407
1,1-dibenzyl-3-butylthiourea
CID 3522415
3-butyl-1-methyl-1-(2-phenylethyl)thiourea
CID 115583653
1-N-butyl-4-N-methyl-4-N-phenylbenzene-1,4-dicarboxamide
CID 109043733
1,1-diphenyl-3-propylthiourea
CID 59644427
1-methyl-1-phenyl-3-prop-2-enylthiourea
CID 13360327
3-butyl-1-hydroxy-1-methylthiourea
CID 26793617
1-(3-amino-3-sulfanylidenepropyl)-3-butyl-1-phenylurea
CID 28787290
1-butyl-2-methyl-3-[2-(N-methylanilino)ethyl]guanidine;hydroiodide
CID 111149833
3-butyl-1-methyl-1-[(4-phenylcyclohexylidene)amino]thiourea
CID 3971286
1-(4-hydroxyphenyl)-3-(3-methoxypropyl)-1-methylthiourea
CID 3940621

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-methyl-1-phenylthiourea?
The IUPAC name of 3-butyl-1-methyl-1-phenylthiourea (CID 23446602) is 3-butyl-1-methyl-1-phenylthiourea.
What is the SMILES notation for 3-butyl-1-methyl-1-phenylthiourea?
The canonical SMILES for 3-butyl-1-methyl-1-phenylthiourea is CCCCNC(=S)N(C)c1ccccc1.
What is the InChIKey of 3-butyl-1-methyl-1-phenylthiourea?
The InChIKey is IWNDHPIGABNUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-3-4-10-13-12(15)14(2)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H,13,15).
What are the key properties of 3-butyl-1-methyl-1-phenylthiourea?
3-butyl-1-methyl-1-phenylthiourea has a molecular weight of 222.36 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-methyl-1-phenylthiourea is sourced from PubChem (CID 23446602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).