[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]thiourea

C11H13N5OS — CID 42631308

IUPAC[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]thiourea
SMILESCc1nc2ccccc2n1CC(=O)NNC(N)=S
InChIInChI=1S/C11H13N5OS/c1-7-13-8-4-2-3-5-9(8)16(7)6-10(17)14-15-11(12)18/h2-5H,6H2,1H3,(H,14,17)(H3,12,15,18)
InChIKeyPTYLKEKNMFLCJS-UHFFFAOYSA-N
MW263.33 g/mol
LogP0.21
Rot. Bonds2

About [[2-(2-methylbenzimidazol-1-yl)acetyl]amino]thiourea

[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]thiourea (PubChem CID 42631308) has the molecular formula C11H13N5OS and a molecular weight of 263.33 g/mol. Its IUPAC name is [[2-(2-methylbenzimidazol-1-yl)acetyl]amino]thiourea.

Molecular Properties

Compound Name[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]thiourea
PubChem CID42631308
Molecular FormulaC11H13N5OS
Molecular Weight263.33 g/mol
Exact Mass263.08
IUPAC Name[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]thiourea
SMILESCc1nc2ccccc2n1CC(=O)NNC(N)=S
InChIInChI=1S/C11H13N5OS/c1-7-13-8-4-2-3-5-9(8)16(7)6-10(17)14-15-11(12)18/h2-5H,6H2,1H3,(H,14,17)(H3,12,15,18)
InChIKeyPTYLKEKNMFLCJS-UHFFFAOYSA-N
XLogP0.21
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[2-(2-methylbenzimidazol-1-yl)acetyl]amino]thiourea?
The IUPAC name of [[2-(2-methylbenzimidazol-1-yl)acetyl]amino]thiourea (CID 42631308) is [[2-(2-methylbenzimidazol-1-yl)acetyl]amino]thiourea.
What is the SMILES notation for [[2-(2-methylbenzimidazol-1-yl)acetyl]amino]thiourea?
The canonical SMILES for [[2-(2-methylbenzimidazol-1-yl)acetyl]amino]thiourea is Cc1nc2ccccc2n1CC(=O)NNC(N)=S.
What is the InChIKey of [[2-(2-methylbenzimidazol-1-yl)acetyl]amino]thiourea?
The InChIKey is PTYLKEKNMFLCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5OS/c1-7-13-8-4-2-3-5-9(8)16(7)6-10(17)14-15-11(12)18/h2-5H,6H2,1H3,(H,14,17)(H3,12,15,18).
What are the key properties of [[2-(2-methylbenzimidazol-1-yl)acetyl]amino]thiourea?
[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]thiourea has a molecular weight of 263.33 g/mol, XLogP of 0.21, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(2-methylbenzimidazol-1-yl)acetyl]amino]thiourea is sourced from PubChem (CID 42631308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).