1-[(4-tert-butylphenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea

C26H31N3OS — CID 4519202

IUPAC1-[(4-tert-butylphenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESCOc1ccc(C)cc1NC(=S)N(Cc1ccc(C(C)(C)C)cc1)Cc1cccnc1
InChIInChI=1S/C26H31N3OS/c1-19-8-13-24(30-5)23(15-19)28-25(31)29(18-21-7-6-14-27-16-21)17-20-9-11-22(12-10-20)26(2,3)4/h6-16H,17-18H2,1-5H3,(H,28,31)
InChIKeyICVQODCQWCKJTD-UHFFFAOYSA-N
MW433.62 g/mol
LogP6.10
Rot. Bonds6

About 1-[(4-tert-butylphenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea

1-[(4-tert-butylphenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 4519202) has the molecular formula C26H31N3OS and a molecular weight of 433.62 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
PubChem CID4519202
Molecular FormulaC26H31N3OS
Molecular Weight433.62 g/mol
Exact Mass433.22
IUPAC Name1-[(4-tert-butylphenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
SMILESCOc1ccc(C)cc1NC(=S)N(Cc1ccc(C(C)(C)C)cc1)Cc1cccnc1
InChIInChI=1S/C26H31N3OS/c1-19-8-13-24(30-5)23(15-19)28-25(31)29(18-21-7-6-14-27-16-21)17-20-9-11-22(12-10-20)26(2,3)4/h6-16H,17-18H2,1-5H3,(H,28,31)
InChIKeyICVQODCQWCKJTD-UHFFFAOYSA-N
XLogP6.10
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.62
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxy-5-methylphenyl)-1-(pyridin-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 5003666
1-[(2-ethoxyphenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4136262
1-[(4-tert-butylphenyl)methyl]-3-(2-methoxy-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 4681952
1-[2-(dimethylamino)ethyl]-3-(2-methoxy-5-methylphenyl)-1-(pyridin-3-ylmethyl)urea
CID 87009032
3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4070113
1-benzyl-3-(3-chloro-4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3504371
1-[(2-fluorophenyl)methyl]-3-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 17371018
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4080886
5-tert-butyl-2-methoxy-N-(pyridin-3-ylmethyl)aniline
CID 43425876
1-[(4-ethylphenyl)methyl]-1-(furan-2-ylmethyl)-3-(2-methoxy-5-methylphenyl)thiourea
CID 5099180
3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3533373
1-(2-methoxy-5-methylphenyl)-3-(pyridin-3-ylmethyl)urea
CID 3797502

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea (CID 4519202) is 1-[(4-tert-butylphenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea is COc1ccc(C)cc1NC(=S)N(Cc1ccc(C(C)(C)C)cc1)Cc1cccnc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is ICVQODCQWCKJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3OS/c1-19-8-13-24(30-5)23(15-19)28-25(31)29(18-21-7-6-14-27-16-21)17-20-9-11-22(12-10-20)26(2,3)4/h6-16H,17-18H2,1-5H3,(H,28,31).
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea?
1-[(4-tert-butylphenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 433.62 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 4519202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).