1-tert-butyl-3-[2-(4-methoxyphenyl)ethyl]thiourea

C14H22N2OS — CID 43384732

IUPAC1-tert-butyl-3-[2-(4-methoxyphenyl)ethyl]thiourea
SMILESCOc1ccc(CCNC(=S)NC(C)(C)C)cc1
InChIInChI=1S/C14H22N2OS/c1-14(2,3)16-13(18)15-10-9-11-5-7-12(17-4)8-6-11/h5-8H,9-10H2,1-4H3,(H2,15,16,18)
InChIKeySVMFIUNLGGLCLT-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.50
Rot. Bonds4

About 1-tert-butyl-3-[2-(4-methoxyphenyl)ethyl]thiourea

1-tert-butyl-3-[2-(4-methoxyphenyl)ethyl]thiourea (PubChem CID 43384732) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-(4-methoxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[2-(4-methoxyphenyl)ethyl]thiourea
PubChem CID43384732
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name1-tert-butyl-3-[2-(4-methoxyphenyl)ethyl]thiourea
SMILESCOc1ccc(CCNC(=S)NC(C)(C)C)cc1
InChIInChI=1S/C14H22N2OS/c1-14(2,3)16-13(18)15-10-9-11-5-7-12(17-4)8-6-11/h5-8H,9-10H2,1-4H3,(H2,15,16,18)
InChIKeySVMFIUNLGGLCLT-UHFFFAOYSA-N
XLogP2.50
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.50
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

1-tert-butyl-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 110965810
N-tert-butyl-N'-[2-(4-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide
CID 108964427
1-[2-(4-methoxyphenyl)ethyl]-3-[[3-[[2-(4-methoxyphenyl)ethylcarbamothioylamino]methyl]phenyl]methyl]thiourea
CID 16553986
1-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 797368
3-[2-(4-methoxyphenyl)ethylamino]-2,3-dimethylbutan-2-ol
CID 103911966
N-[2-(4-methoxyphenyl)ethyl]benzenecarbothioamide
CID 18891957
N-tert-butyl-3-[2-(4-methoxyphenyl)ethylamino]propanamide
CID 109025890
1-(3-bromo-2-pyridinyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 19703420
N-[2-(4-methoxyphenyl)ethylcarbamothioyl]benzamide
CID 4266550
methyl 3-[2-(4-methoxyphenyl)ethylcarbamothioylamino]-4-methylbenzoate
CID 92512411
1-(5-hydroxynaphthalen-1-yl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 18204601
1-(3-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 886944

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-(4-methoxyphenyl)ethyl]thiourea?
The IUPAC name of 1-tert-butyl-3-[2-(4-methoxyphenyl)ethyl]thiourea (CID 43384732) is 1-tert-butyl-3-[2-(4-methoxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[2-(4-methoxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-tert-butyl-3-[2-(4-methoxyphenyl)ethyl]thiourea is COc1ccc(CCNC(=S)NC(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-3-[2-(4-methoxyphenyl)ethyl]thiourea?
The InChIKey is SVMFIUNLGGLCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-14(2,3)16-13(18)15-10-9-11-5-7-12(17-4)8-6-11/h5-8H,9-10H2,1-4H3,(H2,15,16,18).
What are the key properties of 1-tert-butyl-3-[2-(4-methoxyphenyl)ethyl]thiourea?
1-tert-butyl-3-[2-(4-methoxyphenyl)ethyl]thiourea has a molecular weight of 266.41 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-(4-methoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 43384732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).