N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)benzamide

C15H21N5O3S2 — CID 21467696

IUPACN-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)benzamide
SMILESCCc1cc(SC2=NCCCN2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C15H21N5O3S2/c1-3-9-7-11(24-15-18-5-4-6-19-15)12(25(2,22)23)8-10(9)13(21)20-14(16)17/h7-8H,3-6H2,1-2H3,(H,18,19)(H4,16,17,20,21)
InChIKeySLLYWYILRQTJQS-UHFFFAOYSA-N
MW383.50 g/mol
LogP0.51
Rot. Bonds4

About N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)benzamide

N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)benzamide (PubChem CID 21467696) has the molecular formula C15H21N5O3S2 and a molecular weight of 383.50 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)benzamide
PubChem CID21467696
Molecular FormulaC15H21N5O3S2
Molecular Weight383.50 g/mol
Exact Mass383.11
IUPAC NameN-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)benzamide
SMILESCCc1cc(SC2=NCCCN2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C15H21N5O3S2/c1-3-9-7-11(24-15-18-5-4-6-19-15)12(25(2,22)23)8-10(9)13(21)20-14(16)17/h7-8H,3-6H2,1-2H3,(H,18,19)(H4,16,17,20,21)
InChIKeySLLYWYILRQTJQS-UHFFFAOYSA-N
XLogP0.51
TPSA140.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)benzamide?
The IUPAC name of N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)benzamide (CID 21467696) is N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)benzamide is CCc1cc(SC2=NCCCN2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)benzamide?
The InChIKey is SLLYWYILRQTJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O3S2/c1-3-9-7-11(24-15-18-5-4-6-19-15)12(25(2,22)23)8-10(9)13(21)20-14(16)17/h7-8H,3-6H2,1-2H3,(H,18,19)(H4,16,17,20,21).
What are the key properties of N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)benzamide?
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)benzamide has a molecular weight of 383.50 g/mol, XLogP of 0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-(1,4,5,6-tetrahydropyrimidin-2-ylsulfanyl)benzamide is sourced from PubChem (CID 21467696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).