1-(5-tert-butyl-2-methoxyphenyl)-3-(4-propan-2-ylphenyl)thiourea

C21H28N2OS — CID 2954071

IUPAC1-(5-tert-butyl-2-methoxyphenyl)-3-(4-propan-2-ylphenyl)thiourea
SMILESCOc1ccc(C(C)(C)C)cc1NC(=S)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C21H28N2OS/c1-14(2)15-7-10-17(11-8-15)22-20(25)23-18-13-16(21(3,4)5)9-12-19(18)24-6/h7-14H,1-6H3,(H2,22,23,25)
InChIKeyVFNCBJWPCGQYTR-UHFFFAOYSA-N
MW356.54 g/mol
LogP5.93
Rot. Bonds4

About 1-(5-tert-butyl-2-methoxyphenyl)-3-(4-propan-2-ylphenyl)thiourea

1-(5-tert-butyl-2-methoxyphenyl)-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 2954071) has the molecular formula C21H28N2OS and a molecular weight of 356.54 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-methoxyphenyl)-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-(5-tert-butyl-2-methoxyphenyl)-3-(4-propan-2-ylphenyl)thiourea
PubChem CID2954071
Molecular FormulaC21H28N2OS
Molecular Weight356.54 g/mol
Exact Mass356.19
IUPAC Name1-(5-tert-butyl-2-methoxyphenyl)-3-(4-propan-2-ylphenyl)thiourea
SMILESCOc1ccc(C(C)(C)C)cc1NC(=S)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C21H28N2OS/c1-14(2)15-7-10-17(11-8-15)22-20(25)23-18-13-16(21(3,4)5)9-12-19(18)24-6/h7-14H,1-6H3,(H2,22,23,25)
InChIKeyVFNCBJWPCGQYTR-UHFFFAOYSA-N
XLogP5.93
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.54
LogP ≤ 55.93
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-(5-tert-butyl-2-methoxyphenyl)-3-(3,5-dimethylphenyl)thiourea
CID 17298109
N-(5-tert-butyl-2-methoxyphenyl)-4-propan-2-ylbenzamide
CID 7935956
1-(5-tert-butyl-2-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2209557
1-[2-(difluoromethoxy)-5-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea
CID 19688041
1-(3,4-dimethoxyphenyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 19675491
(2S)-N-(5-tert-butyl-2-methoxyphenyl)-2-(4-chlorophenyl)-3-methylbutanamide
CID 7935933
2-amino-N-(5-tert-butyl-2-methoxyphenyl)propanamide
CID 43424856
1-[4-(difluoromethoxy)phenyl]-3-[3-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-4-methoxyphenyl]thiourea
CID 4158492
1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-propan-2-ylphenyl)thiourea
CID 19649224
1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-propan-2-ylphenyl)thiourea
CID 53365187
1-(5-chloro-2-methoxyphenyl)-3-(3,5-dichlorophenyl)thiourea
CID 5197935
1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)thiourea
CID 17263553

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-methoxyphenyl)-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-(5-tert-butyl-2-methoxyphenyl)-3-(4-propan-2-ylphenyl)thiourea (CID 2954071) is 1-(5-tert-butyl-2-methoxyphenyl)-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-(5-tert-butyl-2-methoxyphenyl)-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-(5-tert-butyl-2-methoxyphenyl)-3-(4-propan-2-ylphenyl)thiourea is COc1ccc(C(C)(C)C)cc1NC(=S)Nc1ccc(C(C)C)cc1.
What is the InChIKey of 1-(5-tert-butyl-2-methoxyphenyl)-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is VFNCBJWPCGQYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2OS/c1-14(2)15-7-10-17(11-8-15)22-20(25)23-18-13-16(21(3,4)5)9-12-19(18)24-6/h7-14H,1-6H3,(H2,22,23,25).
What are the key properties of 1-(5-tert-butyl-2-methoxyphenyl)-3-(4-propan-2-ylphenyl)thiourea?
1-(5-tert-butyl-2-methoxyphenyl)-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 356.54 g/mol, XLogP of 5.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2-methoxyphenyl)-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 2954071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).