1-tert-butyl-3-[4-(cyanomethyl)phenyl]thiourea

C13H17N3S — CID 100582036

IUPAC1-tert-butyl-3-[4-(cyanomethyl)phenyl]thiourea
SMILESCC(C)(C)NC(=S)Nc1ccc(CC#N)cc1
InChIInChI=1S/C13H17N3S/c1-13(2,3)16-12(17)15-11-6-4-10(5-7-11)8-9-14/h4-7H,8H2,1-3H3,(H2,15,16,17)
InChIKeyFJQMJLZPRJWKDH-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.84
Rot. Bonds2

About 1-tert-butyl-3-[4-(cyanomethyl)phenyl]thiourea

1-tert-butyl-3-[4-(cyanomethyl)phenyl]thiourea (PubChem CID 100582036) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-(cyanomethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[4-(cyanomethyl)phenyl]thiourea
PubChem CID100582036
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name1-tert-butyl-3-[4-(cyanomethyl)phenyl]thiourea
SMILESCC(C)(C)NC(=S)Nc1ccc(CC#N)cc1
InChIInChI=1S/C13H17N3S/c1-13(2,3)16-12(17)15-11-6-4-10(5-7-11)8-9-14/h4-7H,8H2,1-3H3,(H2,15,16,17)
InChIKeyFJQMJLZPRJWKDH-UHFFFAOYSA-N
XLogP2.84
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(tert-butylcarbamothioylamino)phenyl]acetic acid
CID 124749051
N-[4-(cyanomethyl)phenyl]-3,3-dimethylbutanamide
CID 55021427
2-[4-(cyanomethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168610798
1-[4-(cyanomethyl)phenyl]-3-[1-(2,5-dimethylphenyl)ethyl]thiourea
CID 133154409
1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-dimethylphenyl)ethyl]thiourea
CID 100729537
2-[4-(cyanomethylamino)phenyl]acetonitrile
CID 60720877
1-[4-(cyanomethyl)phenyl]-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 100661906
1-(4-butan-2-ylphenyl)-3-tert-butylthiourea
CID 19651891
1-[4-(cyanomethyl)phenyl]-3-[(2-methoxyphenyl)methyl]thiourea
CID 100591068
1-[4-(cyanomethyl)phenyl]-3-[3-(4-methoxyphenyl)propyl]thiourea
CID 100677333
N-[4-(cyanomethyl)phenyl]-2-(ethylamino)-2-methylpropanamide
CID 62832358
2-[4-(ethylamino)phenyl]acetonitrile
CID 43229025

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[4-(cyanomethyl)phenyl]thiourea?
The IUPAC name of 1-tert-butyl-3-[4-(cyanomethyl)phenyl]thiourea (CID 100582036) is 1-tert-butyl-3-[4-(cyanomethyl)phenyl]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[4-(cyanomethyl)phenyl]thiourea?
The canonical SMILES for 1-tert-butyl-3-[4-(cyanomethyl)phenyl]thiourea is CC(C)(C)NC(=S)Nc1ccc(CC#N)cc1.
What is the InChIKey of 1-tert-butyl-3-[4-(cyanomethyl)phenyl]thiourea?
The InChIKey is FJQMJLZPRJWKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-13(2,3)16-12(17)15-11-6-4-10(5-7-11)8-9-14/h4-7H,8H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-tert-butyl-3-[4-(cyanomethyl)phenyl]thiourea?
1-tert-butyl-3-[4-(cyanomethyl)phenyl]thiourea has a molecular weight of 247.37 g/mol, XLogP of 2.84, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[4-(cyanomethyl)phenyl]thiourea is sourced from PubChem (CID 100582036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).