3-(carbamothioylamino)-N-cyclopropyl-4-imidazol-1-ylbenzamide

C14H15N5OS — CID 169357814

IUPAC3-(carbamothioylamino)-N-cyclopropyl-4-imidazol-1-ylbenzamide
SMILESNC(=S)Nc1cc(C(=O)NC2CC2)ccc1-n1ccnc1
InChIInChI=1S/C14H15N5OS/c15-14(21)18-11-7-9(13(20)17-10-2-3-10)1-4-12(11)19-6-5-16-8-19/h1,4-8,10H,2-3H2,(H,17,20)(H3,15,18,21)
InChIKeyZOESABHAGWJSLP-UHFFFAOYSA-N
MW301.38 g/mol
LogP1.42
Rot. Bonds4

About 3-(carbamothioylamino)-N-cyclopropyl-4-imidazol-1-ylbenzamide

3-(carbamothioylamino)-N-cyclopropyl-4-imidazol-1-ylbenzamide (PubChem CID 169357814) has the molecular formula C14H15N5OS and a molecular weight of 301.38 g/mol. Its IUPAC name is 3-(carbamothioylamino)-N-cyclopropyl-4-imidazol-1-ylbenzamide.

Molecular Properties

Compound Name3-(carbamothioylamino)-N-cyclopropyl-4-imidazol-1-ylbenzamide
PubChem CID169357814
Molecular FormulaC14H15N5OS
Molecular Weight301.38 g/mol
Exact Mass301.10
IUPAC Name3-(carbamothioylamino)-N-cyclopropyl-4-imidazol-1-ylbenzamide
SMILESNC(=S)Nc1cc(C(=O)NC2CC2)ccc1-n1ccnc1
InChIInChI=1S/C14H15N5OS/c15-14(21)18-11-7-9(13(20)17-10-2-3-10)1-4-12(11)19-6-5-16-8-19/h1,4-8,10H,2-3H2,(H,17,20)(H3,15,18,21)
InChIKeyZOESABHAGWJSLP-UHFFFAOYSA-N
XLogP1.42
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(carbamothioylamino)-N-cyclopropyl-4-imidazol-1-ylbenzamide?
The IUPAC name of 3-(carbamothioylamino)-N-cyclopropyl-4-imidazol-1-ylbenzamide (CID 169357814) is 3-(carbamothioylamino)-N-cyclopropyl-4-imidazol-1-ylbenzamide.
What is the SMILES notation for 3-(carbamothioylamino)-N-cyclopropyl-4-imidazol-1-ylbenzamide?
The canonical SMILES for 3-(carbamothioylamino)-N-cyclopropyl-4-imidazol-1-ylbenzamide is NC(=S)Nc1cc(C(=O)NC2CC2)ccc1-n1ccnc1.
What is the InChIKey of 3-(carbamothioylamino)-N-cyclopropyl-4-imidazol-1-ylbenzamide?
The InChIKey is ZOESABHAGWJSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5OS/c15-14(21)18-11-7-9(13(20)17-10-2-3-10)1-4-12(11)19-6-5-16-8-19/h1,4-8,10H,2-3H2,(H,17,20)(H3,15,18,21).
What are the key properties of 3-(carbamothioylamino)-N-cyclopropyl-4-imidazol-1-ylbenzamide?
3-(carbamothioylamino)-N-cyclopropyl-4-imidazol-1-ylbenzamide has a molecular weight of 301.38 g/mol, XLogP of 1.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carbamothioylamino)-N-cyclopropyl-4-imidazol-1-ylbenzamide is sourced from PubChem (CID 169357814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).