(Z)-[1-amino-3-[[2-[(dimethylamino)methyl]-3H-benzimidazol-5-yl]methylsulfanyl]propylidene]urea

C15H22N6OS — CID 13453091

IUPAC(Z)-[1-amino-3-[[2-[(dimethylamino)methyl]-3H-benzimidazol-5-yl]methylsulfanyl]propylidene]urea
SMILESCN(C)Cc1nc2ccc(CSCC/C(N)=N/C(N)=O)cc2[nH]1
InChIInChI=1S/C15H22N6OS/c1-21(2)8-14-18-11-4-3-10(7-12(11)19-14)9-23-6-5-13(16)20-15(17)22/h3-4,7H,5-6,8-9H2,1-2H3,(H,18,19)(H4,16,17,20,22)
InChIKeyJGQCUQJNUAMYTI-UHFFFAOYSA-N
MW334.45 g/mol
LogP1.68
Rot. Bonds7

About (Z)-[1-amino-3-[[2-[(dimethylamino)methyl]-3H-benzimidazol-5-yl]methylsulfanyl]propylidene]urea

(Z)-[1-amino-3-[[2-[(dimethylamino)methyl]-3H-benzimidazol-5-yl]methylsulfanyl]propylidene]urea (PubChem CID 13453091) has the molecular formula C15H22N6OS and a molecular weight of 334.45 g/mol. Its IUPAC name is (Z)-[1-amino-3-[[2-[(dimethylamino)methyl]-3H-benzimidazol-5-yl]methylsulfanyl]propylidene]urea.

Molecular Properties

Compound Name(Z)-[1-amino-3-[[2-[(dimethylamino)methyl]-3H-benzimidazol-5-yl]methylsulfanyl]propylidene]urea
PubChem CID13453091
Molecular FormulaC15H22N6OS
Molecular Weight334.45 g/mol
Exact Mass334.16
IUPAC Name(Z)-[1-amino-3-[[2-[(dimethylamino)methyl]-3H-benzimidazol-5-yl]methylsulfanyl]propylidene]urea
SMILESCN(C)Cc1nc2ccc(CSCC/C(N)=N/C(N)=O)cc2[nH]1
InChIInChI=1S/C15H22N6OS/c1-21(2)8-14-18-11-4-3-10(7-12(11)19-14)9-23-6-5-13(16)20-15(17)22/h3-4,7H,5-6,8-9H2,1-2H3,(H,18,19)(H4,16,17,20,22)
InChIKeyJGQCUQJNUAMYTI-UHFFFAOYSA-N
XLogP1.68
TPSA113.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(6-ethyl-1H-benzimidazol-2-yl)methylsulfanyl]butanoic acid
CID 82337190
3-[2-(6-ethyl-1H-benzimidazol-2-yl)ethylsulfanyl]propanoic acid
CID 82337242
methyl 3-[(6-amino-1H-benzimidazol-2-yl)methylsulfanyl]propanoate
CID 43617726
sodium;2-[2-(dimethylamino)ethylsulfanylmethyl]-3H-benzimidazole-5-sulfonic acid;hydride
CID 173408030
N,N-dimethyl-1-(6-methylphosphanyl-1H-benzimidazol-2-yl)methanamine
CID 143719446
3-(6-ethyl-1H-benzimidazol-2-yl)propanoic acid
CID 79017254
(E)-[1-amino-4-[[2-(piperidin-1-ylmethyl)-3H-benzimidazol-5-yl]oxy]butylidene]urea
CID 24835910
(2-ethyl-3H-benzimidazol-5-yl)methanesulfonic acid
CID 175304465
1-(2-ethyl-3H-benzimidazol-5-yl)-2-methylpropan-2-amine
CID 82493442
2-[[(4-fluorophenyl)methyl-methylamino]methyl]-3H-benzimidazol-5-amine
CID 43575003
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-N-methylcarbamate
CID 57361833
4-(6-ethyl-1H-benzimidazol-2-yl)butanoic acid
CID 80502897

Frequently Asked Questions

What is the IUPAC name of (Z)-[1-amino-3-[[2-[(dimethylamino)methyl]-3H-benzimidazol-5-yl]methylsulfanyl]propylidene]urea?
The IUPAC name of (Z)-[1-amino-3-[[2-[(dimethylamino)methyl]-3H-benzimidazol-5-yl]methylsulfanyl]propylidene]urea (CID 13453091) is (Z)-[1-amino-3-[[2-[(dimethylamino)methyl]-3H-benzimidazol-5-yl]methylsulfanyl]propylidene]urea.
What is the SMILES notation for (Z)-[1-amino-3-[[2-[(dimethylamino)methyl]-3H-benzimidazol-5-yl]methylsulfanyl]propylidene]urea?
The canonical SMILES for (Z)-[1-amino-3-[[2-[(dimethylamino)methyl]-3H-benzimidazol-5-yl]methylsulfanyl]propylidene]urea is CN(C)Cc1nc2ccc(CSCC/C(N)=N/C(N)=O)cc2[nH]1.
What is the InChIKey of (Z)-[1-amino-3-[[2-[(dimethylamino)methyl]-3H-benzimidazol-5-yl]methylsulfanyl]propylidene]urea?
The InChIKey is JGQCUQJNUAMYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6OS/c1-21(2)8-14-18-11-4-3-10(7-12(11)19-14)9-23-6-5-13(16)20-15(17)22/h3-4,7H,5-6,8-9H2,1-2H3,(H,18,19)(H4,16,17,20,22).
What are the key properties of (Z)-[1-amino-3-[[2-[(dimethylamino)methyl]-3H-benzimidazol-5-yl]methylsulfanyl]propylidene]urea?
(Z)-[1-amino-3-[[2-[(dimethylamino)methyl]-3H-benzimidazol-5-yl]methylsulfanyl]propylidene]urea has a molecular weight of 334.45 g/mol, XLogP of 1.68, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[1-amino-3-[[2-[(dimethylamino)methyl]-3H-benzimidazol-5-yl]methylsulfanyl]propylidene]urea is sourced from PubChem (CID 13453091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).