3-butyl-1-methyl-1-(2-phenylethyl)thiourea

C14H22N2S — CID 115583653

IUPAC3-butyl-1-methyl-1-(2-phenylethyl)thiourea
SMILESCCCCNC(=S)N(C)CCc1ccccc1
InChIInChI=1S/C14H22N2S/c1-3-4-11-15-14(17)16(2)12-10-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3,(H,15,17)
InChIKeyJEZLYDZZUOZTEF-UHFFFAOYSA-N
MW250.41 g/mol
LogP2.84
Rot. Bonds6

About 3-butyl-1-methyl-1-(2-phenylethyl)thiourea

3-butyl-1-methyl-1-(2-phenylethyl)thiourea (PubChem CID 115583653) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 3-butyl-1-methyl-1-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name3-butyl-1-methyl-1-(2-phenylethyl)thiourea
PubChem CID115583653
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name3-butyl-1-methyl-1-(2-phenylethyl)thiourea
SMILESCCCCNC(=S)N(C)CCc1ccccc1
InChIInChI=1S/C14H22N2S/c1-3-4-11-15-14(17)16(2)12-10-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3,(H,15,17)
InChIKeyJEZLYDZZUOZTEF-UHFFFAOYSA-N
XLogP2.84
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 52.84
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

1,1-dibenzyl-3-butylthiourea
CID 3522415
1-methyl-3-propyl-1-(2-pyridin-4-ylethyl)thiourea
CID 116507576
3-butyl-1-methyl-1-phenylthiourea
CID 23446602
1-[(4-bromophenyl)methyl]-3-butyl-1-methylthiourea
CID 115570961
1-methyl-1-[(4-methylphenyl)methyl]-3-(2-phenylethyl)thiourea
CID 8770481
1-(4-phenylbutyl)-3-propylthiourea
CID 19650176
3-butyl-1-(3-methoxypropyl)-1-methylthiourea
CID 115595156
3-butyl-1-(furan-3-ylmethyl)-1-methylthiourea
CID 115590143
N,2,2-trimethyl-N-(2-phenylethyl)propanethioamide
CID 12606841
1-benzyl-1,3-bis(2-phenylethyl)thiourea
CID 7941441
3-butyl-1-(4-ethylphenyl)-1-methylthiourea
CID 116508190
4-N-butyl-4-N-methyl-1-N-(2-phenylethyl)benzene-1,4-dicarboxamide
CID 109047835

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-methyl-1-(2-phenylethyl)thiourea?
The IUPAC name of 3-butyl-1-methyl-1-(2-phenylethyl)thiourea (CID 115583653) is 3-butyl-1-methyl-1-(2-phenylethyl)thiourea.
What is the SMILES notation for 3-butyl-1-methyl-1-(2-phenylethyl)thiourea?
The canonical SMILES for 3-butyl-1-methyl-1-(2-phenylethyl)thiourea is CCCCNC(=S)N(C)CCc1ccccc1.
What is the InChIKey of 3-butyl-1-methyl-1-(2-phenylethyl)thiourea?
The InChIKey is JEZLYDZZUOZTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-3-4-11-15-14(17)16(2)12-10-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3,(H,15,17).
What are the key properties of 3-butyl-1-methyl-1-(2-phenylethyl)thiourea?
3-butyl-1-methyl-1-(2-phenylethyl)thiourea has a molecular weight of 250.41 g/mol, XLogP of 2.84, 6 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-(2-phenylethyl)thiourea is sourced from PubChem (CID 115583653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).