1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-3-(3-methylsulfanylphenyl)urea

C14H17N5O3S — CID 121137400

IUPAC1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-3-(3-methylsulfanylphenyl)urea
SMILESCOc1nc(CNC(=O)Nc2cccc(SC)c2)nc(OC)n1
InChIInChI=1S/C14H17N5O3S/c1-21-13-17-11(18-14(19-13)22-2)8-15-12(20)16-9-5-4-6-10(7-9)23-3/h4-7H,8H2,1-3H3,(H2,15,16,20)
InChIKeyRQINRSLQNXFBBO-UHFFFAOYSA-N
MW335.39 g/mol
LogP1.93
Rot. Bonds6

About 1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-3-(3-methylsulfanylphenyl)urea

1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-3-(3-methylsulfanylphenyl)urea (PubChem CID 121137400) has the molecular formula C14H17N5O3S and a molecular weight of 335.39 g/mol. Its IUPAC name is 1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-3-(3-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-3-(3-methylsulfanylphenyl)urea
PubChem CID121137400
Molecular FormulaC14H17N5O3S
Molecular Weight335.39 g/mol
Exact Mass335.11
IUPAC Name1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-3-(3-methylsulfanylphenyl)urea
SMILESCOc1nc(CNC(=O)Nc2cccc(SC)c2)nc(OC)n1
InChIInChI=1S/C14H17N5O3S/c1-21-13-17-11(18-14(19-13)22-2)8-15-12(20)16-9-5-4-6-10(7-9)23-3/h4-7H,8H2,1-3H3,(H2,15,16,20)
InChIKeyRQINRSLQNXFBBO-UHFFFAOYSA-N
XLogP1.93
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-3-(3-methoxyphenyl)urea
CID 122252739
1-[(2-methoxyphenyl)methyl]-3-(3-methylsulfanylphenyl)urea
CID 17087564
1-(2,6-difluorophenyl)-3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]urea
CID 122252778
1-[[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]methyl]-3-(3-methoxyphenyl)urea
CID 122252907
1-benzyl-3-(3-methylsulfanylphenyl)urea
CID 2822822
1-(3-methylsulfanylphenyl)-3-[(3-methylthiophen-2-yl)methyl]urea
CID 47031902
1-[(3-fluorophenyl)methyl]-3-(3-methylsulfanylphenyl)urea
CID 47192931
1-[[2-(hydroxymethyl)phenyl]methyl]-3-(3-methylsulfanylphenyl)urea
CID 51094094
1-[(4-chlorophenyl)methyl]-3-(3-methylsulfanylphenyl)urea
CID 17087557
2-[(3-methylsulfanylphenyl)carbamoylamino]acetic acid
CID 43445764
1-[[4-(dimethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]methyl]-3-(3-methylsulfanylphenyl)urea
CID 122254526
1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-3-(2-methoxyphenyl)urea
CID 121016835

Frequently Asked Questions

What is the IUPAC name of 1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-3-(3-methylsulfanylphenyl)urea?
The IUPAC name of 1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-3-(3-methylsulfanylphenyl)urea (CID 121137400) is 1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-3-(3-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-3-(3-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-3-(3-methylsulfanylphenyl)urea is COc1nc(CNC(=O)Nc2cccc(SC)c2)nc(OC)n1.
What is the InChIKey of 1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-3-(3-methylsulfanylphenyl)urea?
The InChIKey is RQINRSLQNXFBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3S/c1-21-13-17-11(18-14(19-13)22-2)8-15-12(20)16-9-5-4-6-10(7-9)23-3/h4-7H,8H2,1-3H3,(H2,15,16,20).
What are the key properties of 1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-3-(3-methylsulfanylphenyl)urea?
1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-3-(3-methylsulfanylphenyl)urea has a molecular weight of 335.39 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-3-(3-methylsulfanylphenyl)urea is sourced from PubChem (CID 121137400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).