1-tert-butyl-3-[[4-(propan-2-ylamino)phenyl]methyl]thiourea

C15H25N3S — CID 138533889

IUPAC1-tert-butyl-3-[[4-(propan-2-ylamino)phenyl]methyl]thiourea
SMILESCC(C)Nc1ccc(CNC(=S)NC(C)(C)C)cc1
InChIInChI=1S/C15H25N3S/c1-11(2)17-13-8-6-12(7-9-13)10-16-14(19)18-15(3,4)5/h6-9,11,17H,10H2,1-5H3,(H2,16,18,19)
InChIKeySJANZQYPKNQTEV-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.27
Rot. Bonds4

About 1-tert-butyl-3-[[4-(propan-2-ylamino)phenyl]methyl]thiourea

1-tert-butyl-3-[[4-(propan-2-ylamino)phenyl]methyl]thiourea (PubChem CID 138533889) has the molecular formula C15H25N3S and a molecular weight of 279.45 g/mol. Its IUPAC name is 1-tert-butyl-3-[[4-(propan-2-ylamino)phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[[4-(propan-2-ylamino)phenyl]methyl]thiourea
PubChem CID138533889
Molecular FormulaC15H25N3S
Molecular Weight279.45 g/mol
Exact Mass279.18
IUPAC Name1-tert-butyl-3-[[4-(propan-2-ylamino)phenyl]methyl]thiourea
SMILESCC(C)Nc1ccc(CNC(=S)NC(C)(C)C)cc1
InChIInChI=1S/C15H25N3S/c1-11(2)17-13-8-6-12(7-9-13)10-16-14(19)18-15(3,4)5/h6-9,11,17H,10H2,1-5H3,(H2,16,18,19)
InChIKeySJANZQYPKNQTEV-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-[[4-(tert-butylamino)phenyl]methyl]-3-propan-2-ylthiourea
CID 134369493
1-tert-butyl-3-(pyridin-4-ylmethyl)thiourea
CID 3537256
2-methyl-1-[4-(propan-2-ylamino)phenyl]propan-2-ol
CID 91068472
1-tert-butyl-3-[(3-methylphenyl)methyl]thiourea
CID 3654029
1-[(4-tert-butylphenyl)methyl]-3-(trifluoromethyl)thiourea
CID 139755666
1-[(4-chlorophenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 19652264
2,2-dimethyl-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]propanamide
CID 43911226
1-[4-[(benzylcarbamothioylamino)methyl]phenyl]-3-propan-2-ylurea
CID 43077296
1-(4-butan-2-ylphenyl)-3-tert-butylthiourea
CID 19651891
1-methyl-3-[(4-propan-2-ylphenyl)methyl]thiourea
CID 115591677
N-tert-butyl-2-(4-ethylanilino)propanamide
CID 45282110
1-tert-butyl-3-[4-(cyanomethyl)phenyl]thiourea
CID 100582036

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[4-(propan-2-ylamino)phenyl]methyl]thiourea?
The IUPAC name of 1-tert-butyl-3-[[4-(propan-2-ylamino)phenyl]methyl]thiourea (CID 138533889) is 1-tert-butyl-3-[[4-(propan-2-ylamino)phenyl]methyl]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[[4-(propan-2-ylamino)phenyl]methyl]thiourea?
The canonical SMILES for 1-tert-butyl-3-[[4-(propan-2-ylamino)phenyl]methyl]thiourea is CC(C)Nc1ccc(CNC(=S)NC(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-3-[[4-(propan-2-ylamino)phenyl]methyl]thiourea?
The InChIKey is SJANZQYPKNQTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3S/c1-11(2)17-13-8-6-12(7-9-13)10-16-14(19)18-15(3,4)5/h6-9,11,17H,10H2,1-5H3,(H2,16,18,19).
What are the key properties of 1-tert-butyl-3-[[4-(propan-2-ylamino)phenyl]methyl]thiourea?
1-tert-butyl-3-[[4-(propan-2-ylamino)phenyl]methyl]thiourea 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-tert-butyl-3-[[4-(propan-2-ylamino)phenyl]methyl]thiourea is sourced from PubChem (CID 138533889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).