N,N'-diamino-3-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-oxopteridin-3-yl]benzenecarboximidamide

C21H18N10OS — CID 146271744

IUPACN,N'-diamino-3-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-oxopteridin-3-yl]benzenecarboximidamide
SMILESN/N=C(\NN)c1cccc(-n2c(SCc3nc4ccccc4[nH]3)nc3nccnc3c2=O)c1
InChIInChI=1S/C21H18N10OS/c22-29-18(30-23)12-4-3-5-13(10-12)31-20(32)17-19(25-9-8-24-17)28-21(31)33-11-16-26-14-6-1-2-7-15(14)27-16/h1-10H,11,22-23H2,(H,26,27)(H,29,30)
InChIKeyPYNWVLVAOLVOET-UHFFFAOYSA-N
MW458.51 g/mol
LogP1.43
Rot. Bonds5

About N,N'-diamino-3-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-oxopteridin-3-yl]benzenecarboximidamide

N,N'-diamino-3-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-oxopteridin-3-yl]benzenecarboximidamide (PubChem CID 146271744) has the molecular formula C21H18N10OS and a molecular weight of 458.51 g/mol. Its IUPAC name is N,N'-diamino-3-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-oxopteridin-3-yl]benzenecarboximidamide.

Molecular Properties

Compound NameN,N'-diamino-3-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-oxopteridin-3-yl]benzenecarboximidamide
PubChem CID146271744
Molecular FormulaC21H18N10OS
Molecular Weight458.51 g/mol
Exact Mass458.14
IUPAC NameN,N'-diamino-3-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-oxopteridin-3-yl]benzenecarboximidamide
SMILESN/N=C(\NN)c1cccc(-n2c(SCc3nc4ccccc4[nH]3)nc3nccnc3c2=O)c1
InChIInChI=1S/C21H18N10OS/c22-29-18(30-23)12-4-3-5-13(10-12)31-20(32)17-19(25-9-8-24-17)28-21(31)33-11-16-26-14-6-1-2-7-15(14)27-16/h1-10H,11,22-23H2,(H,26,27)(H,29,30)
InChIKeyPYNWVLVAOLVOET-UHFFFAOYSA-N
XLogP1.43
TPSA165.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenylbenzimidazole;hydrochloride
CID 163329785
2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-phenylbenzimidazole
CID 614420
2-[(1-phenylimidazol-2-yl)sulfanylmethyl]-1H-benzimidazole;dihydrochloride
CID 3027343
3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3-chlorophenyl)pyrrole-2,5-diol
CID 91899567
2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 135519433
4-(2-ethylsulfanyl-4-oxopteridin-3-yl)benzamide
CID 146271720
5-(1H-benzimidazol-2-ylmethylsulfanyl)-3-(3-methoxyphenyl)-6-(2-methylphenyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3285862
2-(1H-benzimidazol-2-ylmethylsulfanyl)pyridine-4-carboxylic acid
CID 61300873
2-(1H-imidazol-2-ylsulfanylmethyl)-1H-benzimidazole
CID 121223242
2-[[5-[2-(1H-benzimidazol-2-yl)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 1169785
3-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]propanoate
CID 4585956
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1H-benzimidazole
CID 1340228

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-3-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-oxopteridin-3-yl]benzenecarboximidamide?
The IUPAC name of N,N'-diamino-3-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-oxopteridin-3-yl]benzenecarboximidamide (CID 146271744) is N,N'-diamino-3-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-oxopteridin-3-yl]benzenecarboximidamide.
What is the SMILES notation for N,N'-diamino-3-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-oxopteridin-3-yl]benzenecarboximidamide?
The canonical SMILES for N,N'-diamino-3-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-oxopteridin-3-yl]benzenecarboximidamide is N/N=C(\NN)c1cccc(-n2c(SCc3nc4ccccc4[nH]3)nc3nccnc3c2=O)c1.
What is the InChIKey of N,N'-diamino-3-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-oxopteridin-3-yl]benzenecarboximidamide?
The InChIKey is PYNWVLVAOLVOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N10OS/c22-29-18(30-23)12-4-3-5-13(10-12)31-20(32)17-19(25-9-8-24-17)28-21(31)33-11-16-26-14-6-1-2-7-15(14)27-16/h1-10H,11,22-23H2,(H,26,27)(H,29,30).
What are the key properties of N,N'-diamino-3-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-oxopteridin-3-yl]benzenecarboximidamide?
N,N'-diamino-3-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-oxopteridin-3-yl]benzenecarboximidamide has a molecular weight of 458.51 g/mol, XLogP of 1.43, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-3-[2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-oxopteridin-3-yl]benzenecarboximidamide is sourced from PubChem (CID 146271744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).