1-(2-aminoethyl)-1-(4,7-dimethyl-3H-benzimidazol-5-yl)thiourea

C12H17N5S — CID 150674512

IUPAC1-(2-aminoethyl)-1-(4,7-dimethyl-3H-benzimidazol-5-yl)thiourea
SMILESCc1cc(N(CCN)C(N)=S)c(C)c2[nH]cnc12
InChIInChI=1S/C12H17N5S/c1-7-5-9(17(4-3-13)12(14)18)8(2)11-10(7)15-6-16-11/h5-6H,3-4,13H2,1-2H3,(H2,14,18)(H,15,16)
InChIKeyJGOUISNOGVZOKS-UHFFFAOYSA-N
MW263.37 g/mol
LogP1.19
Rot. Bonds3

About 1-(2-aminoethyl)-1-(4,7-dimethyl-3H-benzimidazol-5-yl)thiourea

1-(2-aminoethyl)-1-(4,7-dimethyl-3H-benzimidazol-5-yl)thiourea (PubChem CID 150674512) has the molecular formula C12H17N5S and a molecular weight of 263.37 g/mol. Its IUPAC name is 1-(2-aminoethyl)-1-(4,7-dimethyl-3H-benzimidazol-5-yl)thiourea.

Molecular Properties

Compound Name1-(2-aminoethyl)-1-(4,7-dimethyl-3H-benzimidazol-5-yl)thiourea
PubChem CID150674512
Molecular FormulaC12H17N5S
Molecular Weight263.37 g/mol
Exact Mass263.12
IUPAC Name1-(2-aminoethyl)-1-(4,7-dimethyl-3H-benzimidazol-5-yl)thiourea
SMILESCc1cc(N(CCN)C(N)=S)c(C)c2[nH]cnc12
InChIInChI=1S/C12H17N5S/c1-7-5-9(17(4-3-13)12(14)18)8(2)11-10(7)15-6-16-11/h5-6H,3-4,13H2,1-2H3,(H2,14,18)(H,15,16)
InChIKeyJGOUISNOGVZOKS-UHFFFAOYSA-N
XLogP1.19
TPSA83.96 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-aminoethyl)-3-(4,7-dimethyl-3H-benzimidazol-5-yl)thiourea
CID 21472717
7-fluoro-4-methyl-3H-benzimidazol-5-amine;hydrochloride
CID 18785143
6,7-difluoro-3H-benzimidazole-4-carboxamide
CID 130980136
benzyl N-[N'-(4,7-dimethyl-3H-benzimidazol-5-yl)-N-phenylmethoxycarbonylcarbamimidoyl]carbamate;dihydrobromide
CID 139887051
1-(6-aminohexyl)-1-(2-methyl-7H-purin-6-yl)urea
CID 54260719
4,6-dimethyl-1H-benzimidazol-5-amine
CID 18400127
N'-methyl-N'-(7H-purin-6-yl)ethane-1,2-diamine
CID 62593872
N-[(5-chloro-7-methyl-3H-benzimidazol-4-yl)methyl]propanamide
CID 90431003
(4-ethyl-1H-imidazo[4,5-c]pyridin-6-yl)methanamine
CID 105436568
4-[bis(2-aminoethyl)amino]-1H-pyrimidin-6-one
CID 137008121
7-bromo-5-fluoro-3H-benzimidazole-4-carboxamide
CID 118338379
1-(1H-imidazol-2-ylmethyl)-1-methylthiourea
CID 64511696

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-1-(4,7-dimethyl-3H-benzimidazol-5-yl)thiourea?
The IUPAC name of 1-(2-aminoethyl)-1-(4,7-dimethyl-3H-benzimidazol-5-yl)thiourea (CID 150674512) is 1-(2-aminoethyl)-1-(4,7-dimethyl-3H-benzimidazol-5-yl)thiourea.
What is the SMILES notation for 1-(2-aminoethyl)-1-(4,7-dimethyl-3H-benzimidazol-5-yl)thiourea?
The canonical SMILES for 1-(2-aminoethyl)-1-(4,7-dimethyl-3H-benzimidazol-5-yl)thiourea is Cc1cc(N(CCN)C(N)=S)c(C)c2[nH]cnc12.
What is the InChIKey of 1-(2-aminoethyl)-1-(4,7-dimethyl-3H-benzimidazol-5-yl)thiourea?
The InChIKey is JGOUISNOGVZOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5S/c1-7-5-9(17(4-3-13)12(14)18)8(2)11-10(7)15-6-16-11/h5-6H,3-4,13H2,1-2H3,(H2,14,18)(H,15,16).
What are the key properties of 1-(2-aminoethyl)-1-(4,7-dimethyl-3H-benzimidazol-5-yl)thiourea?
1-(2-aminoethyl)-1-(4,7-dimethyl-3H-benzimidazol-5-yl)thiourea has a molecular weight of 263.37 g/mol, XLogP of 1.19, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-1-(4,7-dimethyl-3H-benzimidazol-5-yl)thiourea is sourced from PubChem (CID 150674512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).