1-[[4-(tert-butylamino)phenyl]methyl]-3-propan-2-ylthiourea

C15H25N3S — CID 134369493

IUPAC1-[[4-(tert-butylamino)phenyl]methyl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NCc1ccc(NC(C)(C)C)cc1
InChIInChI=1S/C15H25N3S/c1-11(2)17-14(19)16-10-12-6-8-13(9-7-12)18-15(3,4)5/h6-9,11,18H,10H2,1-5H3,(H2,16,17,19)
InChIKeyZLXWBTMCVOFMFU-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.27
Rot. Bonds4

About 1-[[4-(tert-butylamino)phenyl]methyl]-3-propan-2-ylthiourea

1-[[4-(tert-butylamino)phenyl]methyl]-3-propan-2-ylthiourea (PubChem CID 134369493) has the molecular formula C15H25N3S and a molecular weight of 279.45 g/mol. Its IUPAC name is 1-[[4-(tert-butylamino)phenyl]methyl]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[[4-(tert-butylamino)phenyl]methyl]-3-propan-2-ylthiourea
PubChem CID134369493
Molecular FormulaC15H25N3S
Molecular Weight279.45 g/mol
Exact Mass279.18
IUPAC Name1-[[4-(tert-butylamino)phenyl]methyl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NCc1ccc(NC(C)(C)C)cc1
InChIInChI=1S/C15H25N3S/c1-11(2)17-14(19)16-10-12-6-8-13(9-7-12)18-15(3,4)5/h6-9,11,18H,10H2,1-5H3,(H2,16,17,19)
InChIKeyZLXWBTMCVOFMFU-UHFFFAOYSA-N
XLogP3.27
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-3-[[4-(propan-2-ylamino)phenyl]methyl]thiourea
CID 138533889
1-[4-[(benzylcarbamothioylamino)methyl]phenyl]-3-propan-2-ylurea
CID 43077296
1-propan-2-yl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
CID 27042254
N-tert-butyl-4-ethylaniline
CID 58745565
1-[(4-fluorophenyl)methyl]-3-[1-(4-propylphenyl)ethyl]thiourea
CID 17284516
1-(naphthalen-1-ylmethyl)-3-propan-2-ylthiourea
CID 115596941
1-propan-2-yl-3-[4-(propan-2-ylcarbamothioylamino)phenyl]thiourea
CID 163289921
1-[(3-cyanophenyl)methyl]-3-propan-2-ylthiourea
CID 115580668
1-[1-(2,5-dimethylphenyl)ethyl]-3-[(4-methylphenyl)methyl]thiourea
CID 19675189
1-benzyl-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 19675515
1-(4-ethylphenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 8659235
1-methyl-3-[4-[(propan-2-ylamino)methyl]phenyl]thiourea
CID 134369499

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(tert-butylamino)phenyl]methyl]-3-propan-2-ylthiourea?
The IUPAC name of 1-[[4-(tert-butylamino)phenyl]methyl]-3-propan-2-ylthiourea (CID 134369493) is 1-[[4-(tert-butylamino)phenyl]methyl]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[[4-(tert-butylamino)phenyl]methyl]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[[4-(tert-butylamino)phenyl]methyl]-3-propan-2-ylthiourea is CC(C)NC(=S)NCc1ccc(NC(C)(C)C)cc1.
What is the InChIKey of 1-[[4-(tert-butylamino)phenyl]methyl]-3-propan-2-ylthiourea?
The InChIKey is ZLXWBTMCVOFMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3S/c1-11(2)17-14(19)16-10-12-6-8-13(9-7-12)18-15(3,4)5/h6-9,11,18H,10H2,1-5H3,(H2,16,17,19).
What are the key properties of 1-[[4-(tert-butylamino)phenyl]methyl]-3-propan-2-ylthiourea?
1-[[4-(tert-butylamino)phenyl]methyl]-3-propan-2-ylthiourea has a molecular weight of 279.45 g/mol, XLogP of 3.27, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(tert-butylamino)phenyl]methyl]-3-propan-2-ylthiourea is sourced from PubChem (CID 134369493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).