1-benzyl-1-[(4-tert-butylphenyl)methyl]-3-methylthiourea

C20H26N2S — CID 3595130

IUPAC1-benzyl-1-[(4-tert-butylphenyl)methyl]-3-methylthiourea
SMILESCNC(=S)N(Cc1ccccc1)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H26N2S/c1-20(2,3)18-12-10-17(11-13-18)15-22(19(23)21-4)14-16-8-6-5-7-9-16/h5-13H,14-15H2,1-4H3,(H,21,23)
InChIKeyDMRQPTDBGMXJNW-UHFFFAOYSA-N
MW326.51 g/mol
LogP4.49
Rot. Bonds4

About 1-benzyl-1-[(4-tert-butylphenyl)methyl]-3-methylthiourea

1-benzyl-1-[(4-tert-butylphenyl)methyl]-3-methylthiourea (PubChem CID 3595130) has the molecular formula C20H26N2S and a molecular weight of 326.51 g/mol. Its IUPAC name is 1-benzyl-1-[(4-tert-butylphenyl)methyl]-3-methylthiourea.

Molecular Properties

Compound Name1-benzyl-1-[(4-tert-butylphenyl)methyl]-3-methylthiourea
PubChem CID3595130
Molecular FormulaC20H26N2S
Molecular Weight326.51 g/mol
Exact Mass326.18
IUPAC Name1-benzyl-1-[(4-tert-butylphenyl)methyl]-3-methylthiourea
SMILESCNC(=S)N(Cc1ccccc1)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H26N2S/c1-20(2,3)18-12-10-17(11-13-18)15-22(19(23)21-4)14-16-8-6-5-7-9-16/h5-13H,14-15H2,1-4H3,(H,21,23)
InChIKeyDMRQPTDBGMXJNW-UHFFFAOYSA-N
XLogP4.49
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 838375
CID 838375
CID 1552103
CID 1552103
CID 855080
CID 855080
CID 2828021
CID 2828021
CID 751582
CID 751582
CID 714760
CID 714760
CID 751710
CID 751710
CID 3546588
CID 3546588
CID 2788079
CID 2788079
CID 751669
CID 751669
CID 799650
CID 799650
CID 2737949
CID 2737949

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[(4-tert-butylphenyl)methyl]-3-methylthiourea?
The IUPAC name of 1-benzyl-1-[(4-tert-butylphenyl)methyl]-3-methylthiourea (CID 3595130) is 1-benzyl-1-[(4-tert-butylphenyl)methyl]-3-methylthiourea.
What is the SMILES notation for 1-benzyl-1-[(4-tert-butylphenyl)methyl]-3-methylthiourea?
The canonical SMILES for 1-benzyl-1-[(4-tert-butylphenyl)methyl]-3-methylthiourea is CNC(=S)N(Cc1ccccc1)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-benzyl-1-[(4-tert-butylphenyl)methyl]-3-methylthiourea?
The InChIKey is DMRQPTDBGMXJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2S/c1-20(2,3)18-12-10-17(11-13-18)15-22(19(23)21-4)14-16-8-6-5-7-9-16/h5-13H,14-15H2,1-4H3,(H,21,23).
What are the key properties of 1-benzyl-1-[(4-tert-butylphenyl)methyl]-3-methylthiourea?
1-benzyl-1-[(4-tert-butylphenyl)methyl]-3-methylthiourea has a molecular weight of 326.51 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[(4-tert-butylphenyl)methyl]-3-methylthiourea is sourced from PubChem (CID 3595130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).