1-tert-butyl-3-[(3-methylphenyl)methyl]thiourea

C13H20N2S — CID 3654029

IUPAC1-tert-butyl-3-[(3-methylphenyl)methyl]thiourea
SMILESCc1cccc(CNC(=S)NC(C)(C)C)c1
InChIInChI=1S/C13H20N2S/c1-10-6-5-7-11(8-10)9-14-12(16)15-13(2,3)4/h5-8H,9H2,1-4H3,(H2,14,15,16)
InChIKeyPXRODCXHDBIAEH-UHFFFAOYSA-N
MW236.38 g/mol
LogP2.76
Rot. Bonds2

About 1-tert-butyl-3-[(3-methylphenyl)methyl]thiourea

1-tert-butyl-3-[(3-methylphenyl)methyl]thiourea (PubChem CID 3654029) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 1-tert-butyl-3-[(3-methylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[(3-methylphenyl)methyl]thiourea
PubChem CID3654029
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name1-tert-butyl-3-[(3-methylphenyl)methyl]thiourea
SMILESCc1cccc(CNC(=S)NC(C)(C)C)c1
InChIInChI=1S/C13H20N2S/c1-10-6-5-7-11(8-10)9-14-12(16)15-13(2,3)4/h5-8H,9H2,1-4H3,(H2,14,15,16)
InChIKeyPXRODCXHDBIAEH-UHFFFAOYSA-N
XLogP2.76
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 52.76
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-(2,6-difluorophenyl)-3-[(3-methylphenyl)methyl]thiourea
CID 100627989
ethane;1-(2-hydroxyethyl)-3-[(3-methylphenyl)methyl]thiourea
CID 143711029
1-[(3-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100627942
1-N'-tert-butyl-1-N-[(3-methylphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975092
1-tert-butyl-3-(pyridin-4-ylmethyl)thiourea
CID 3537256
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methylphenyl)methyl]thiourea;ethane
CID 143498202
N-benzyl-2,2-dimethyl-N'-[(3-methylphenyl)methyl]propanediamide
CID 108961493
2-methyl-2-(methylamino)-N-[(3-methylphenyl)methyl]propanamide
CID 62847250
(3-methylphenyl)methylurea
CID 60776531
3-chloro-2,2-dimethyl-N-[(3-methylphenyl)methyl]propanamide
CID 63680580
2-bromo-N-[(3-methylphenyl)methyl]acetamide
CID 63679307
2-fluoro-N-[(3-methylphenyl)methyl]acetamide
CID 130011767

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(3-methylphenyl)methyl]thiourea?
The IUPAC name of 1-tert-butyl-3-[(3-methylphenyl)methyl]thiourea (CID 3654029) is 1-tert-butyl-3-[(3-methylphenyl)methyl]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[(3-methylphenyl)methyl]thiourea?
The canonical SMILES for 1-tert-butyl-3-[(3-methylphenyl)methyl]thiourea is Cc1cccc(CNC(=S)NC(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-[(3-methylphenyl)methyl]thiourea?
The InChIKey is PXRODCXHDBIAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-10-6-5-7-11(8-10)9-14-12(16)15-13(2,3)4/h5-8H,9H2,1-4H3,(H2,14,15,16).
What are the key properties of 1-tert-butyl-3-[(3-methylphenyl)methyl]thiourea?
1-tert-butyl-3-[(3-methylphenyl)methyl]thiourea has a molecular weight of 236.38 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(3-methylphenyl)methyl]thiourea is sourced from PubChem (CID 3654029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).