1,3-diamino-1-methyl-3-[3-methyl-2-[[C-methylsulfanyl-N-(5-tricyclo[3.3.1.02,7]non-2-enyl)carbonimidoyl]sulfanylmethyl]phenyl]urea

C21H29N5OS2 — CID 134557269

IUPAC1,3-diamino-1-methyl-3-[3-methyl-2-[[C-methylsulfanyl-N-(5-tricyclo[3.3.1.02,7]non-2-enyl)carbonimidoyl]sulfanylmethyl]phenyl]urea
SMILESCS/C(=N\C12CC=C3C(CC3C1)C2)SCc1c(C)cccc1N(N)C(=O)N(C)N
InChIInChI=1S/C21H29N5OS2/c1-13-5-4-6-18(26(23)20(27)25(2)22)17(13)12-29-19(28-3)24-21-8-7-16-14(10-21)9-15(16)11-21/h4-7,14-15H,8-12,22-23H2,1-3H3/b24-19+
InChIKeyRSJYKRAOGUUVKL-LYBHJNIJSA-N
MW431.63 g/mol
LogP4.05
Rot. Bonds4

About 1,3-diamino-1-methyl-3-[3-methyl-2-[[C-methylsulfanyl-N-(5-tricyclo[3.3.1.02,7]non-2-enyl)carbonimidoyl]sulfanylmethyl]phenyl]urea

1,3-diamino-1-methyl-3-[3-methyl-2-[[C-methylsulfanyl-N-(5-tricyclo[3.3.1.02,7]non-2-enyl)carbonimidoyl]sulfanylmethyl]phenyl]urea (PubChem CID 134557269) has the molecular formula C21H29N5OS2 and a molecular weight of 431.63 g/mol. Its IUPAC name is 1,3-diamino-1-methyl-3-[3-methyl-2-[[C-methylsulfanyl-N-(5-tricyclo[3.3.1.02,7]non-2-enyl)carbonimidoyl]sulfanylmethyl]phenyl]urea.

Molecular Properties

Compound Name1,3-diamino-1-methyl-3-[3-methyl-2-[[C-methylsulfanyl-N-(5-tricyclo[3.3.1.02,7]non-2-enyl)carbonimidoyl]sulfanylmethyl]phenyl]urea
PubChem CID134557269
Molecular FormulaC21H29N5OS2
Molecular Weight431.63 g/mol
Exact Mass431.18
IUPAC Name1,3-diamino-1-methyl-3-[3-methyl-2-[[C-methylsulfanyl-N-(5-tricyclo[3.3.1.02,7]non-2-enyl)carbonimidoyl]sulfanylmethyl]phenyl]urea
SMILESCS/C(=N\C12CC=C3C(CC3C1)C2)SCc1c(C)cccc1N(N)C(=O)N(C)N
InChIInChI=1S/C21H29N5OS2/c1-13-5-4-6-18(26(23)20(27)25(2)22)17(13)12-29-19(28-3)24-21-8-7-16-14(10-21)9-15(16)11-21/h4-7,14-15H,8-12,22-23H2,1-3H3/b24-19+
InChIKeyRSJYKRAOGUUVKL-LYBHJNIJSA-N
XLogP4.05
TPSA87.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.63
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-methyl-3-[3-methyl-2-[[C-methylsulfanyl-N-(5-tricyclo[3.3.1.02,7]non-2-enyl)carbonimidoyl]sulfanylmethyl]phenyl]urea?
The IUPAC name of 1,3-diamino-1-methyl-3-[3-methyl-2-[[C-methylsulfanyl-N-(5-tricyclo[3.3.1.02,7]non-2-enyl)carbonimidoyl]sulfanylmethyl]phenyl]urea (CID 134557269) is 1,3-diamino-1-methyl-3-[3-methyl-2-[[C-methylsulfanyl-N-(5-tricyclo[3.3.1.02,7]non-2-enyl)carbonimidoyl]sulfanylmethyl]phenyl]urea.
What is the SMILES notation for 1,3-diamino-1-methyl-3-[3-methyl-2-[[C-methylsulfanyl-N-(5-tricyclo[3.3.1.02,7]non-2-enyl)carbonimidoyl]sulfanylmethyl]phenyl]urea?
The canonical SMILES for 1,3-diamino-1-methyl-3-[3-methyl-2-[[C-methylsulfanyl-N-(5-tricyclo[3.3.1.02,7]non-2-enyl)carbonimidoyl]sulfanylmethyl]phenyl]urea is CS/C(=N\C12CC=C3C(CC3C1)C2)SCc1c(C)cccc1N(N)C(=O)N(C)N.
What is the InChIKey of 1,3-diamino-1-methyl-3-[3-methyl-2-[[C-methylsulfanyl-N-(5-tricyclo[3.3.1.02,7]non-2-enyl)carbonimidoyl]sulfanylmethyl]phenyl]urea?
The InChIKey is RSJYKRAOGUUVKL-LYBHJNIJSA-N. The full InChI is InChI=1S/C21H29N5OS2/c1-13-5-4-6-18(26(23)20(27)25(2)22)17(13)12-29-19(28-3)24-21-8-7-16-14(10-21)9-15(16)11-21/h4-7,14-15H,8-12,22-23H2,1-3H3/b24-19+.
What are the key properties of 1,3-diamino-1-methyl-3-[3-methyl-2-[[C-methylsulfanyl-N-(5-tricyclo[3.3.1.02,7]non-2-enyl)carbonimidoyl]sulfanylmethyl]phenyl]urea?
1,3-diamino-1-methyl-3-[3-methyl-2-[[C-methylsulfanyl-N-(5-tricyclo[3.3.1.02,7]non-2-enyl)carbonimidoyl]sulfanylmethyl]phenyl]urea has a molecular weight of 431.63 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-methyl-3-[3-methyl-2-[[C-methylsulfanyl-N-(5-tricyclo[3.3.1.02,7]non-2-enyl)carbonimidoyl]sulfanylmethyl]phenyl]urea is sourced from PubChem (CID 134557269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).